Details of the Drug

General Information of Drug (ID: DMKLVSO)

Drug Name

Palodesangren C

Synonyms

Palodesangren C

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)

482.5

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C30H26O6
IUPAC Name: (4R,4aS,5S,12bR)-5-(4-hydroxy-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one
Canonical SMILES: CC1=C[C@@H]2[C@H]([C@@H](C1)C3=CC=C(C=C3)O)[C@H](OC4=C2C=C5C=CC(=O)OC5=C4)C6=C(C=C(C=C6)O)OC
InChI: InChI=1S/C30H26O6/c1-16-11-22(17-3-6-19(31)7-4-17)29-24(12-16)23-13-18-5-10-28(33)35-25(18)15-27(23)36-30(29)21-9-8-20(32)14-26(21)34-2/h3-10,12-15,22,24,29-32H,11H2,1-2H3/t22-,24-,29-,30+/m0/s1
InChIKey: PRFNZHGCOFIZAC-ZKQAZLPASA-N