Details of the Drug

General Information of Drug (ID: DMUFDR6)

Drug Name

Octahydrocurcumin

Synonyms

36062-07-4; 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol; SCHEMBL645293; MEGxp0_001209; MEGxp0_001210; (3S,5S)-1,7-BIS(4-HYDROXY-3-METHOXYPHENYL)HEPTANE-3,5-DIOL; CHEMBL1087517; ACon1_001058; ACon1_001138; DTXSID40873750; HY-N0894; MFCD25371921; AKOS030526791; CS-3740; NCGC00169640-01; NCGC00169640-02; 1,7-Bis(3-methoxy-4-hydroxyphenyl)heptane-3,5-diol; 1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol; BRD-A35096796-001-01-0; BRD-A35096796-001-02-8; 3,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

376.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C21H28O6
IUPAC Name: 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Canonical SMILES: COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O
InChI: InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3
InChIKey: OELMAFBLFOKZJD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11068834
CAS Number: 36062-07-4
TTD ID: D3GD1L

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Exportin-1 (XPO1)	TTCJUR4	XPO1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Octahydrocurcumin, a final hydrogenated metabolite of curcumin, possesses superior anti-tumor activity through induction of cellular apoptosis. Food Funct. 2018 Apr 25;9(4):2005-2014.
2	Therapeutic strategies targeting FOXO transcription factors. Nat Rev Drug Discov. 2021 Jan;20(1):21-38.