3-O-beta-D-Glucopyranosylandrographolide
PubChem CID: 11519131
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| 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 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| 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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C26H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWUABKNXVCUVCG-HHPBHMTBSA-N |
| Fcsp3 | 0.8076923076923077 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 3-O-beta-D-Glucopyranosylandrographolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 512.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients