UCSF

ZINC13513592

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 25 No

Popular Name: CORTICOSTERONE CORTICOSTERONE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 50-22-6 , [50-22-6]

Other Names:

(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE

(11-beta)-11,21-Dihydroxypregn-4-ene-3,20-dione; 11,12-Dihydroxyprogesterone; 11-Hydroxycorticoaldosterone; 11-beta,21-Dihydroxypregn-3,20-dione; 11-beta,21-Dihydroxyprogesterone; 11beta,21-Dihydroxyprogesterone; 17-Deoxycortisol; 4-Pregnene-11-beta,21-di

(11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione

(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione; (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione; 11beta,21-Dihydroxy-4-pregnene-3,20-dione; 11beta,21-dihydroxyprogesterone; 17-deoxycortisol; CORTICOSTERONE; Corticosterone; Kendall's compound B; Reichstein'

(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione; 11beta,21-Dihydroxy-4-pregnene-3,20-dione; 11beta,21-dihydroxyprogesterone; 17-deoxycortisol; CORTICOSTERONE; Corticosterone; Kendall's compound B; Reichstein's substance H; corticosterone

(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione; 11beta,21-dihydroxyprogesterone; 17-deoxycortisol; corticosterone

11,21-Dihydroxypregn-4-ene-3,20-dione; 11,21-Dihydroxyprogesterone; 11-Hydroxycorticoaldosterone; 17-Deoxycortisol; 4-Pregnene-11 Corticosteron; Corticosterone; Kendall'S compound B; Reichstein'S substance H

11,21-Dihydroxypregn-4-ene-3,20-dione;11,21-Dihydroxyprogesterone;11-Hydroxycorticoaldosterone;17-Deoxycortisol;4-Pregnene-11 Corticosteron;Corticosterone;Kendall'S compound B;Reichstein'S substance H

11beta,21-Dihydroxy-4-pregnene-3,20-dione; 50-22-6; C02140; Corticosterone; Kendall's compound B; Reichstein's substance H

11beta,21-dihydroxypregn-4-ene-3,20-dione

3-Oxo-hydroxysteroid; C02942

50-22-6; Corticosterone; Prestwick_672

BRD-A15272289-001-01-5

BRD-K73589401-001-04-6

CHEBI:41361; CHEBI:57911; CHEBI:14022; CHEBI:3891; CHEBI:19131

CORTICOSTERONE; CPD000058318; SAM001246879

CPD000058318; CORTICOSTERONE; 50-22-6

CPD000058318; Corticosterone; SAM001246879

MFCD00037715

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) 1.88 6.3 -16.6 2 4 0 75 346.467 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.60e-02 g/l DrugBank-experimental
UniProt Database Links 5HT2C_CANFA; 5HT2C_HUMAN; 5HT2C_MOUSE; 5HT2C_PANTR; 5HT2C_RAT; CP2A4_MOUSE; CRFR1_MOUSE; DEF1_RABIT; DEF2_RABIT; DEF3_RABIT; DEF4_HUMAN; DEF4_PANTR; DEF4_RABIT; DEF7_RABIT; DHI1_MESAU; DHI1_RAT; DHI1_SHEEP; DHI2_BOVIN; GFAP_RAT; MCR_AOTNA; MCR_CHICK; MCR_ ChEBI
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0033341A1; EP0238545A1; EP0238545B1; EP0263213A1; EP0263213B1; US4013688; US4076930; US4283394; US4296233; US5099019; US5175281; US5268477; US5322943; US5380839; US5380840; US5382661; US5506354 IBM Patent Data
PUBCHEM_PATENT_ID EP0175540A2; US4568492 IBM Patent Data
Patent Database Links EP1438962; EP1920773; US2003023104; US2004142904; US2007184114; US2007196350; US2007197774; US2008014642; US2008255073; WO2007101005; WO2007103162 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : C2505 NIH Clinical Collection via PubChem
Reactome Database Links REACT_10045; REACT_10117; REACT_13700 ChEBI
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: C2505 NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID US4150126 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.28 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Endogenous sterols
Mineralocorticoid biosynthesis

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

No pre-computed analogs available. Try a structural similarity search.