Details of the Drug

General Information of Drug (ID: DM4M6LR)

Drug Name

3alpha-O-trans-p-coumaroyl-7-labden-15-oic acid

Synonyms

CHEMBL494656; 3alpha-O-trans-p-coumaroyl-7-labden-15-oic acid

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): 1

Molecular Weight (mw)

454.6

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C28H38O5
IUPAC Name: (3S)-5-[(1R,4aR,6S,8aR)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
Canonical SMILES: CC1=CC[C@@H]2[C@@H]([C@H]1CC[C@H](C)CC(=O)O)CC[C@@H](C2(C)C)OC(=O)/C=C/C3=CC=C(C=C3)O
InChI: InChI=1S/C28H38O5/c1-18(17-26(30)31)5-12-22-19(2)6-14-24-23(22)13-15-25(28(24,3)4)33-27(32)16-9-20-7-10-21(29)11-8-20/h6-11,16,18,22-25,29H,5,12-15,17H2,1-4H3,(H,30,31)/b16-9+/t18-,22-,23+,24+,25-/m0/s1
InChIKey: ZSKLTPLHCIUPKA-LOWUFNJHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30)	TTIU7X1	DPOL_HHV11	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Harbinatic acid, a novel and potent DNA polymerase beta inhibitor from Hardwickia binata. J Nat Prod. 1999 Jul;62(7):1000-2.