Details of the Drug

General Information of Drug (ID: DM1RYH9)

Drug Name

(24E)-3beta-hydroxy-7,24-euphadien-26-oic acid

Synonyms

CHEMBL519411; (24E)-3beta-hydroxy-7,24-euphadien-26-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)

470.7

Logarithm of the Partition Coefficient (xlogp)

8.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C31H50O3
IUPAC Name: (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Canonical SMILES: C[C@@H](CC/C=C(\\C)/C(=O)O)[C@@]1(CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C
InChI: InChI=1S/C31H50O3/c1-20(26(33)34)10-9-11-21(2)29(6)18-19-30(7)23-12-13-24-27(3,4)25(32)15-16-28(24,5)22(23)14-17-31(29,30)8/h10,12,21-22,24-25,32H,9,11,13-19H2,1-8H3,(H,33,34)/b20-10+/t21-,22-,24-,25-,28+,29-,30+,31-/m0/s1
InChIKey: PSSOTMPEBLYOAS-MGULVPRESA-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	A new 7,8-euphadien-type triterpenoid from Brackenridgea nitida and Bleasdalea bleasdalei that inhibits DNA polymerase beta. J Nat Prod. 2000 Oct;63(10):1356-60.