General Information of the Compound
Compound ID
CP0447199
Compound Name
US8987239, A
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Synonyms
(6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-1,3',4',6,6a,7,8,9,10,11,12,13,14,15,15a,16-Hexadecahydro-10,13-dimethylspiro-(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione
1,2-Dihydrospirorenone
1,2-dihydro-spirorenone
17-Hydroxy-6beta,7beta:15beta,16beta-dimethylene-3-oxo-17alpha-pregn-4-ene-21-carboxylic acid, gamma-lactone
3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17alpha-pregn-4-ene-21,17-carbolactone
6-beta,7-beta;15-beta,16-beta-Dimethylene-3-oxo-17-alpha-pregn-4-ene-21,17-carbolactone
6beta,7beta,15beta,16beta-dimethylen-3-oxo-17alpha-pregn-4-en-21,17-carbolacton
6beta,7beta,15beta,16beta-dimethylene-3-oxo-17alpha-pregn-4-ene-21,17 carbolactone
6beta,7beta;15beta,16beta-Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone
Angeliq, Drospirenone
DRSP
Dehydrospirorenone
Dihydrospirorenone
Drospirenona
Drospirenona [INN-Spanish]
Drospirenone
Drospirenone (JAN/USAN/INN)
Drospirenone [INN]
Drospirenonum
Drospirenonum [INN-Latin]
SH-470
Spiro(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, (6R-(6alpha,7alpha,8beta,9alpha,10beta,13beta,14alpha,15alpha,16alpha,17beta
ZK 30595
ZK-30595
ZK30595
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Structure
Formula
C24H30O3
Molecular Weight
366.501
Canonical SMILES
C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1
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InChI
InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
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InChIKey
METQSPRSQINEEU-HXCATZOESA-N
CAS
67392-87-4
Physicochemical Property
logP
4.3059
Rotatable Bonds
0
Heavy Atom Count
27
Polar Areas
43.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 68873
SID: 14828606
ChEMBL ID
CHEMBL1509
DrugBank ID
DB01395
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05334, ATP-binding cassette sub-family C member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 37900 nM
   TI
   LI
   LO
   TS
Protein ID: PT04542, Bile salt export pump
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 16400 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Drospirenone )
Drug Name Drospirenone
Indication
Contraception
Approved
Target(s)
Mineralocorticoid receptor (MR)
Binder