Representations

Synonyms (1): 11,17,21-trihydroxy-2R-methyl-4-pregnene-3,20-dione
Synonyms from Alternative Forms(1):

Canonical SMILES: C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)CCO

Standard InChI: InChI=1S/C22H34O4/c1-13-11-20(2)14(10-17(13)24)4-5-15-16-6-7-22(26,8-9-23)21(16,3)12-18(25)19(15)20/h10,13,15-16,18-19,23,25-26H,4-9,11-12H2,1-3H3/t13-,15+,16+,18+,19-,20+,21+,22+/m1/s1

Standard InChI Key: ONTQMOVIAFKBCE-HHLDKIARSA-N

Associated Targets(Human)

Corticosteroid binding globulin 274 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Corticosteroid binding globulin 32 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus 775804 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Properties

Molecular Weight: 362.51	Molecular Weight (Monoisotopic): 362.2457	AlogP: 2.85	#Rotatable Bonds: 2
Polar Surface Area: 77.76	Molecular Species: NEUTRAL	HBA: 4	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 1.89	CX LogD: 1.89
Aromatic Rings: 0	Heavy Atoms: 26	QED Weighted: 0.71	Np Likeness Score: 2.42

References

1. Stiefl N, Baumann K.. (2003) Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique., 46 (8): [PMID:12672239] [10.1021/jm021077w]
2. Silverman BD, Platt DE.. (1996) Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition., 39 (11): [PMID:8667357] [10.1021/jm950589q]
3. Jain AN, Koile K, Chapman D.. (1994) Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark., 37 (15): [PMID:8057280] [10.1021/jm00041a010]
4. Kubinyi H, Hamprecht FA, Mietzner T.. (1998) Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices., 41 (14): [PMID:9651159] [10.1021/jm970732a]
5. Crippen GM.. (1997) Validation of EGSITE2, a mixed integer program for deducing objective site models for experimental binding data., 40 (20): [PMID:9379435] [10.1021/jm970211n]
6. Pastor M, Cruciani G, McLay I, Pickett S, Clementi S.. (2000) GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors., 43 (17): [PMID:10966742] [10.1021/jm000941m]
7. Bodor N, Harget AJ, Phillips EW.. (1983) Structure-activity relationships in the antiinflammatory steroids: a pattern-recognition approach., 26 (3): [PMID:6827553] [10.1021/jm00357a003]
8. So SS, Karplus M.. (1997) Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 1. Method and validations., 40 (26): [PMID:9435904] [10.1021/jm970487v]
9. Good AC, So SS, Richards WG.. (1993) Structure-activity relationships from molecular similarity matrices., 36 (4): [PMID:8474098] [10.1021/jm00056a002]
10. Robinson DD, Winn PJ, Lyne PD, Richards WG.. (1999) Self-organizing molecular field analysis: a tool for structure-activity studies., 42 (4): [PMID:10052964] [10.1021/jm9810607]

Source

Source(1):

Scientific Literature