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) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
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
CHEBI:69237
CAS Number
31685-80-0
TTD ID
D0J6VN

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) Jump to Detail Molecular Interaction Atlas of This Drug

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.