Details of the Drug

General Information of Drug (ID: DM9ECWN)

Drug Name

Mallotinic acid

Synonyms

Mallotinic acid; CHEMBL448796; CHEBI:81154; SCHEMBL5381585; BDBM50250994; C17521; Galloyl 3-O,6-O-[4-(2,3,4-trihydroxy-6-carboxyphenoxy)-4',5,5',6,6'-pentahydroxybiphenyl-2,2'-diylbis(carbonyl)]-beta-D-glucopyranoside

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

802.6

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

23

Chemical Identifiers

Formula: C34H26O23
IUPAC Name: 2-[[(1S,19R,21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid
Canonical SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)O
InChI: InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1
InChIKey: AJIFASHLGBHDDS-GEFDNOIESA-N