Details of the Drug

General Information of Drug (ID: DMHO56W)

Drug Name

Equilenin

Synonyms

EQUILENIN; 517-09-9; UNII-W8FTJ17C4J; 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one; W8FTJ17C4J; Equilenina [Spanish]; 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one; CCRIS 9075; Equilenin solution; EINECS 208-230-5; (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one; BRN 2335367; EQU; 3-Hydroxyoestra-1,3,5(10),6,8-pentaen-17-one; 1ogz; 1ogx; 1w6y; AC1L9H0U; 4-08-00-01420 (Beilstein Handbook Reference); SCHEMBL120922; CHEMBL225546; DTXSID2052156; CTK8F9475; ZINC393154; LMST02010007; BDBM50423545

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

266.3

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C18H18O2
IUPAC Name: (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
Canonical SMILES: C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKey: PDRGHUMCVRDZLQ-WMZOPIPTSA-N

Cross-matching ID

PubChem CID: 444865
ChEBI ID: CHEBI:34739
CAS Number: 517-09-9
UNII: W8FTJ17C4J
DrugBank ID: DB03515
TTD ID: D08WDY
INTEDE ID: DR0594

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hydroxysteroid dehydrogenase 3-beta (HSD3B)	TTZT9R2	3BHS1_HUMAN ; 3BHS2_HUMAN	Inhibitor	[1]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Steryl-sulfatase (STS)	OTXTJQPC	STS_HUMAN	Regulation of Drug Effects	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	The naphthol selective estrogen receptor modulator (SERM), LY2066948, is oxidized to an o-quinone analogous to the naphthol equine estrogen, equilenin. Chem Biol Interact. 2012 Mar 5;196(1-2):1-10.
3	Simultaneous azo-coupling method for an estrogen sulfatase in human tissues. Histochemistry. 1983;78(2):241-9. doi: 10.1007/BF00489502.