Details of the Drug

General Information of Drug (ID: DMXJO20)

Drug Name

Indol-3-carbinol

Synonyms

Pinusolide; 31685-80-0; CHEBI:69237; 1-Naphthalenecarboxylicacid,5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-,methyl ester, (1S,4aR,5S,8aR)-; AC1L4PYK; CHEMBL425068; CTK4G7584; MolPort-039-052-550; ZINC6067611; AKOS032948704; methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate; 1-Naphthalenecarboxylic acid, 5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-, methyl ester,

Indication

Disease Entry	ICD 11	Status	REF
Fungal infection	1F29-1F2F	Preclinical	[1]

Therapeutic Class

Antifungal Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

346.5

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H30O4
IUPAC Name: methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
Canonical SMILES: C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC
InChI: InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
InChIKey: WTKBZJAWPZXKJU-NLEAXPPASA-N

Cross-matching ID

PubChem CID: 161721
ChEBI ID: CHEMBL69237
CAS Number: 31685-80-0
TTD ID: D0J6VN

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Binder	[1]
Platelet activating factor (PAF)	TT27K59	NOUNIPROTAC	Inhibitor	[2]

Molecular Interaction Atlas (MIA)

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References

1	Novel antifungal agents, targets or therapeutic strategies for the treatment of invasive fungal diseases: a review of the literature (2005-2009). Rev Iberoam Micol. 2009 Mar 31;26(1):15-22.
2	Pinusolide from the leaves of Biota orientalis as potent platelet activating factor antagonist. Planta Med. 1999 Feb;65(1):39-42.