Details of the Drug

General Information of Drug (ID: DMZ5Q7J)

Drug Name

Patuletin 3-O-beta-D-robinobioside

Synonyms

CHEMBL442920; 6-Methoxyquercetin 3-robinobioside

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): 3

Molecular Weight (mw)

640.5

Logarithm of the Partition Coefficient (xlogp)

-1.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C28H32O17
IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Canonical SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)OC)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI: InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(42-8)41-7-14-17(33)21(37)23(39)28(44-14)45-26-19(35)15-13(6-12(31)25(40-2)18(15)34)43-24(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3/t8-,14+,16-,17-,20+,21-,22+,23+,27+,28-/m0/s1
InChIKey: MLOJYABWNDVJMG-GBWWRXBVSA-N