UCSF

ZINC04097286

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 31 No

Popular Name: Budesonide Budesonide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 51333-22-3 , 51372-29-3 , [51333-22-3]

Other Names:

(11-beta,16-alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione

(11-beta,16-alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione; (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1

(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione

(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-Hydroxy-6b-(2-hydroxy-acetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-7,9-dioxa-pentaleno[2,1-a]phenanthren-2-one

(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

(R,S)-11b,16a,17,21,tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with buty raldehyde

(RS)-(11beta,16alpha)-16,17-[Butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione

(RS)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with butyraldehyde

(S)-16alpha,17-(Butylidenedioxy)-11beta,21-dihydroxypregna-1,4-diene-3,20-dione

onide

11beta,21-dihydroxy-16alpha,17alpha-(butane-1,1-diyldioxy)pregna-1,4-diene-3,20-dione

16,17-Butylidenebis(oxy)-11,21-dihydroxypregna-1,4-diene-3,20-dione

16,17-Butylidenebis(oxy)-11-,21-dihydroxypregna-1,4-diene-3,20-dione

16-alpha,17-alpha-Butylidenedioxy-11-beta,21-dihydroxy-1,4-pregnadiene-3,20-dione

16a(R),17-(Butylidenebis(oxy))-11b,21-dihydroxypregna-1,4-diene-3,20-dione

16alpha(R),17-(Butylidenebis(oxy))-11beta,21-dihydroxypregna-1,4-diene-3,20-dione

16alpha-,17alpha--butylidenedioxypregna-1,4-diene-11beta-,21-diol-3,20-dione

51333-22-3

51333-22-3; Budesonide (JAN/USAN/INN); D00246; Entocort EC (TN); Pulmicort (TN); Uceris (TN)

51333-22-3; BUDESONIDE; CPD000058337; SAM002699898

51333-22-3; Budesonide; Prestwick_840

AC-4697

AC1L1DQE

AC1L1Y6Y

AC1L22VC

AC1MHWI7

B 7777

B7777_SIGMA

Bidien

Bio-0010

BPBio1_000523

BRD-A34299591-001-03-4

BRD-A82238138-001-01-7

BSPBio_000475

BSPBio_002160

Budamax

Budecort Inhaler

Budenofalk

Budeson

Budesonide (BAN

Budesonide (JAN/USAN/INN)

Budesonide Easyhaler

Budesonide MMX

Budesonide [USAN:INN:BAN:JAN]

Budesonide; CPD000058337; SAM002699898

BUDESONIDE; FORMOTEROL FUMARATE DIHYDRATE; LS-187871; SYMBICORT

Budesonido

Budesonido [INN-Spanish]

Budesonidum

Budesonidum [INN-Latin]

Budiair

Budicort

C25H34O6

CCRIS 5230

CHEBI:3207

CHEBI:656601

CHEMBL1370

CID2462

CID3033890

CID40000

CID5281004

CID63006

Cortivent

CPD000058337

D00246

DAP000320

DB01222

Demotest

Desowen

Dexbudesonide

Dexbudesonide [INN]

DivK1c_000475

EINECS 257-139-7

EINECS 257-160-1

EINECS 257-161-7

Eltair

Entocort

Entocort ec

Entocort EC (TN)

EU-0100174

FDA

Giona Easyhaler

HMS1569H17

HMS1921I22

HMS2094I13

HMS501H17

Horacort

IDI1_000475

Inflammide

INN

JAN

KBio1_000475

KBio3_001660

KBioGR_001361

Lisoflam

LS-187734

LS-7235

MAP-0010

MFCD00083259

Micronyl

Miflonide

MLS000028507

MLS001077323

MLS002207112

MolPort-002-529-265

MolPort-003-666-332

MolPort-003-986-909

NCGC00015165-03

NCGC00021318-03

NCGC00021318-06

NCGC00089747-02

NCGC00089747-03

NCGC00089747-04

NCGC00178789-01

NINDS_000475

Noex

Nohalon

Olfex

Prederid

Preferid

Pregna-1,4-diene-3,20-dione, 16,17-(butylidenebis(oxy))-11,21-dihydroxy-, (11-beta,16-alpha)-

Pregna-1,4-diene-3,20-dione, 16,17-butylidenebis(oxy)-11,21-dihydroxy-, (11beta,16alpha(R))-, and 16alpha,17-((S)-Butylidenebis(oxy))-11beta,21-dihydroxypregna-1,4-diene-3,20-dione

Pregna-1,4-diene-3,20-dione,16,17-(butylidenebis(oxy))-11,21-dihydroxy-, (11beta,16alpha)-

Prestwick0_000518

Prestwick1_000518

Prestwick2_000518

Prestwick3_000518

Prestwick_840

Pulmaxan

Pulmaxan turbohaler

Pulmicort

Pulmicort (TN)

Pulmicort Flexhaler

Pulmicort Nebuamp

Pulmicort Respules

Pulmicort Topinasal

Pulmicort Turbuhaler

Respules

Rhinocort

Rhinocort alpha

Rhinocort Aqua

Rhinocort Turbuhaler

Rhinocort, Pulmicort , Entocort, Symbicort, Noex. Entocort EC, Budesonide

Rhinosol

S 1320

S-1320

S1286_Selleck

SAM002699898

SMR000058337

SPBio_000586

SPBio_002396

SPECTRUM1500813

Spectrum2_000623

Spectrum3_000620

Spectrum4_000821

Spectrum5_001738

Spirocort

ST51039033

TL8003397

Tridesilon

Uceris

UDB

Ultesa

UNII-168L5HT37P

UNII-2HI1006KPH

UNII-Q3OKS62Q6X

Unit dose budesonide

USAN)

ZINC03938751

ZINC04097286

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) 3.19 6.66 -12.84 2 6 0 93 430.541 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.57e-02 g/l DrugBank-approved
Indications anti-inflammatory, antiasthma, hayfever, Crohns disease KeyOrganics Bioactives
Indications antiinflammatory, antiasthma, hayfever, Crohns disease KeyOrganics Bioactives
Patent Database Links EP1229034; EP1438962; EP1493439; EP1520590; EP1523975; EP1527772; EP1574222; EP1607087; EP1607103; EP1616569; EP1666028; EP1674079; EP1674085; EP1683514; EP1693053; EP1712220; EP1731140; EP1731142; EP1767223; EP1772142; EP1776982; EP1782839; EP1787639; EP ChEBI
mechanism Glucocorticoid steroid ZereneX Building Blocks
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : MZ-3015; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: MZ-3015; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem
biological_use Used for the management of asthma and for treatment of inflammatory bowel disease ZereneX Building Blocks
biological_use Used for the management of asthma, non-infectious rhinitis and for treatment of inflammatory bowel disease IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.36 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 1 0.41 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 3162 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_RAT P06536 Glucocorticoid Receptor, Rat 2.9 0.39 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 2.9 0.39 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 12.4 0.36 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.96 0.41 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression

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