Details of the Drug

General Information of Drug (ID: DMLNTB5)

Drug Name

TILIROSIDE

Synonyms

Tiliroside; 20316-62-5; Tribuloside; Trans-Tiliroside; UNII-15M04TXR9M; CHEMBL266564; 15M04TXR9M; CHEBI:80944; 22153-44-2; 2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; AC1NSZRJ; SCHEMBL23597; Tiliroside, analytical standard; MEGxp0_000169; MolPort-001-740-347; ZINC17654711; BDBM50241244; AKOS015896718; MCULE-6075035042; NCGC00163634-01; LS-123660; W1685; kaempferol 3-O-(6"-O-p-coumaroyl)-glucoside; C17140

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)

594.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C30H26O13
IUPAC Name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
InChI: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
InChIKey: DVGGLGXQSFURLP-VWMSDXGPSA-N