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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP025458

(1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid

Formula: C49H34O29  |  Mol. Weight: 1086.80 g/mol

IUPAC: (1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid

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Overview

Molecular Formula C49H34O29
Molecular Weight 1086.80 g/mol
Canonical SMILES C1C(C(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4(O3)C(=O)OC7(C(=O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy