UCSF

ZINC03924790

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 30 Yes

Popular Name: Calcitriol Calcitriol

Find On: PubMed — Wikipedia — Google

CAS Number: 32222-06-3

Other Names:

(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol

(1R,3S)-5-{2-[(1R,3aS,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol

(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol; (1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol; (5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol; 1,25-DHCC; 1alpha,25(OH)2D3; 1alpha,25-dihydroxycholecalci

(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol;1,25 Dihydroxycholecalciferol;1,25-Dihydroxycholecalciferol;1,25-Dihydroxyvitamin D;1,25-Dihydroxyvitamin D3;1-alpha,25-Dihydroxyvitamin D3;1a,25-(OH)2D3;1a,25-Dihydroxycholecalciferol;1a,25-Dihydroxyvit

(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol

(5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1-alpha,3-beta,25-triol

(5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1-alpha,3-beta,25-triol; (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol; 1 alpha,25-Dihydroxyvitamin D3; 1,25(OH)2-20epi-D3; 1,25-(OH)2D3; 1,25-DHCC; 1,25-Dihydroxycholecalciferol; 1,25-Dihydr

(5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol

1 alpha,25-Dihydroxyvitamin D3

1,25 (OH)2 D3

1,25(OH)2-20epi-D3

1,25(OH)2D3 & CD4

1,25(OH2)D3

1,25-(OH)2-D3

1,25-(OH)2D3

1,25-(OH)2D3

1,25-DHCC

1,25-dihydroxy vitamin D3

1,25-dihydroxy-20-epi-Vitamin D3

1,25-dihydroxycholecalciferol

1,25-Dihydroxycholecaliferol

1,25-Dihydroxyvitamin D3

1,25-Dihydroxyvitamin-D3-[2H3]

1,25D3

1-alpha,-1,25-Dihydroxyvitamin D3

1-alpha,25-Dihydroxycholecalciferol

1-alpha,25-Dihydroxyvitamin D3

1-alpha-25-dihydroxyvitamin D3

1-alpha-25-Dihydroxyvitamin D3; 32222-06-3; C01673; Calcitriol

1.Alpha.,25-Dihydroxy-26,27-hexadeuterovitamin D3

17936_FLUKA

17936_SIGMA

1alpha,25(OH)2-D3

1alpha,25(OH)2D3

1alpha,25-Dihydroxycholecalciferol

1alpha,25-Dihydroxyvitamin D

1alpha,25-Dihydroxyvitamin D3

1alpha,25-dihydroxyvitamin D3 / 1alpha,25-dihydroxycholecalciferol / calcitriol

1db1

20-epi-1alpha,25-dihydroxycholecaliferol

32222-06-3

32222-06-3; Calcitriol (JAN/USP/INN); D00129; Rocaltrol (TN)

9,10-seco(5Z,7E)-5,7,10(19)-cholestatriene-1alpha, 3beta, 25-triol

9,10-Seco(5Z,7E)-5,7,10(19)-cholestatriene-1alpha,3beta,25-triol

9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)-

9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)- & CD4

9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1alpha,3beta,5Z,7E)-

AC-1859

AC1NQX1S

Ambap32222-06-3

Asentar

BAN

BCBcMAP01_000160

BML2-E03

BSPBio_001287

C01673

calci-

Calcijex

Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol

Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol,Calcitriol

Calcijex; Decostriol; Rocaltrol

Calcitriol (BAN

Calcitriol (FDA

Calcitriol (JAN/USAN/INN)

Calcitriol (Rocaltrol)

Calcitriol Oral Solution

Calcitriol [USAN:INN:BAN:JAN]

calcitriol; calcitriolum

CALCITRIOL; CPD000466393; SAM001246772

Calcitriolum

Calcitriolum [INN-Latin]

CCRIS 5522

CD-2027

CHEBI:17823

CHEBI:19209; CHEBI:46435; CHEBI:3307; CHEBI:13932

CHEMBL846

Cholecalciferol, 1-alpha,25-dihydroxy-

CID5280453

CPD000466393

CPD000466393; CALCITRIOL

D00129

D1530_SIGMA

DAP000289

Decostriol

Dihydroxyvitamin D3

DN 101

DN-101

EINECS 250-963-8

FDA

HMS1361A09

HMS1791A09

HMS1989A09

HMS2051F06

HMS2089N03

HSDB 3482

IDI1_033757

INN

JAN

LMST03020258

LS-53093

MC-1288

MC1288

MFCD00867079

MLS000759536

MLS001424122

MolPort-002-045-698

NCGC00161327-01

NCGC00161327-04

Ro 21-5535

Ro 215535

Ro-21-5535

Ro-215535

Rocaltrol

Rocaltrol (TN)

S1466_Selleck

SAM001246772

Silkis

SMR000466393

Soltriol

Spectrum5_002061

Topitriol

U 49562

USAN)

Vectical

vit D

Vitamin D3, 1alpha, 25-Dihydroxy-

ZINC03924790

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.56 6.98 -5.55 3 3 0 61 416.646 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.67e-03 g/l DrugBank-nutriceuticals
UniProt Database Links ADA19_MOUSE; CP24A_HUMAN; CP24A_MOUSE; CP24A_RAT; CP27B_HUMAN; CP27B_MOUSE; CP27B_RAT; FGF23_HUMAN ChEBI
Patent Database Links EP1457490; EP1547581; EP1550458; EP1640003; EP1854466; EP1875916; EP1916257; EP1932808; EP1952808; EP1958639; EP1970048; EP1970049; US2002049344; US2003149005; US2003149006; US2003166622; US2003171342; US2004038949; US2004132695; US2004224930; US200508005 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01075c NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
Reactome Database Links REACT_13628; REACT_13667; REACT_13822 ChEBI
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01075c NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
VDR-1-E Vitamin D Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 8 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 50 0.34 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 3 0.40 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 52 0.34 Functional ≤ 10μM
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 6 0.38 Functional ≤ 10μM
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 6 0.38 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 10 0.37 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 17 0.36 Functional ≤ 10μM
Z81117-2-O Keratinocytes (Keratinocytes) (cluster #2 Of 2), Other Other 27 0.35 Functional ≤ 10μM
Z81298-1-O PE Cell Line (cluster #1 Of 1), Other Other 100 0.33 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDR_RAT P13053 Vitamin D Receptor, Rat 0.1 0.47 Binding ≤ 1μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.1 0.47 Binding ≤ 1μM
VDR_CHICK O42392 Vitamin D Receptor, Chick 0.1 0.47 Binding ≤ 1μM
VDR_BOVIN Q28037 Vitamin D Receptor, Bovin 0.1 0.47 Binding ≤ 1μM
VDR_BOVIN Q28037 Vitamin D Receptor, Bovin 0.1 0.47 Binding ≤ 10μM
VDR_RAT P13053 Vitamin D Receptor, Rat 0.1 0.47 Binding ≤ 10μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.1 0.47 Binding ≤ 10μM
VDR_CHICK O42392 Vitamin D Receptor, Chick 0.1 0.47 Binding ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2 0.41 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 50 0.34 Functional ≤ 10μM
Z81117 Z81117 Keratinocytes (Keratinocytes) 27.3 0.35 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 52 0.34 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.1 0.47 Functional ≤ 10μM
Z81298 Z81298 PE Cell Line 100 0.33 Functional ≤ 10μM
Z80437 Z80437 RWLeu4 6 0.38 Functional ≤ 10μM
Z81338 Z81338 T-cells 0.1 0.47 Functional ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 17 0.36 Functional ≤ 10μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.5 0.43 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Vitamin D (calciferol) metabolism
Vitamins

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Analogs ( Draw Identity 99% 90% 80% 70% )