This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

3-O-beta-D-Glucopyranosylandrographolide

PubChem CID: 11519131

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms 869384-84-9, 3-O-beta-D-Glucopyranosylandrographolide, Compound NP-018050, CHEMBL472835, CHEBI:167804, AKOS040734197, NCGC00385288-01, NS00097656, (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one, NCGC00385288-01_C26H40O10_(1R,2R,4aS,5R,8aS)-1-(Hydroxymethyl)-5-{(2E)-2-[(4S)-4-hydroxy-2-oxodihydro-3(2H)-furanylidene]ethyl}-1,4a-dimethyl-6-methylenedecahydro-2-naphthalenyl beta-D-glucopyranoside
Prediction Swissadme 0.0
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Inchi Key ZWUABKNXVCUVCG-HHPBHMTBSA-N
Fcsp3 0.8076923076923077
Rotatable Bond Count 6.0
Heavy Atom Count 36.0
Compound Name 3-O-beta-D-Glucopyranosylandrographolide
Prediction Hob Swissadme 0.0
Exact Mass 512.262
Formal Charge 0.0
Monoisotopic Mass 512.262
Isotope Atom Count 0.0
Molecular Complexity 875.0
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 512.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 11.0
Iupac Name (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -2.634695200000002
Inchi InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(29)11-34-23(14)33)9-8-19(26(18,3)12-28)36-24-22(32)21(31)20(30)17(10-27)35-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1
Smiles C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Xlogp 0.0
Defined Bond Stereocenter Count 1.0
Molecular Formula C26H40O10

Back to Browse   Back to Home