pseudolaric acid A O-beta-D-glucopyranoside
PubChem CID: 44566375
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| Compound Synonyms | 98891-44-2, PseudolaricacidAbeta-D-glucoside, Pseudolaric acid A-O-beta-D-glucopyranoside, DTXSID001276462, Pseudolaric acid A-O-, A-D-glucopyranoside, [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate, Pseudolaric Acid A-O-beta-D-glucopyranoside, pseudolaric acid A O-beta-d-glucopyranoside, CHEMBL523006, HY-N4088R, DTXCID201706992, HY-N4088, AKOS037514803, AC-34823, FP145264, MS-30074, PD196254, CS-0032091, Pseudolaric acid A O-I(2)-D-glucopyranoside, E88597, Pseudolaric acid A-O-, A-D-glucopyranoside (Standard) |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C28H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVYWRYGMQNKDQB-VHJBJYHKSA-N |
| Fcsp3 | 0.6785714285714286 |
| Rotatable Bond Count | 8.0 |
| Compound Name | pseudolaric acid A O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 550.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.280126200000002 |
| Inchi | InChI=1S/C28H38O11/c1-15-7-11-27-12-9-19(28(27,13-8-15)38-17(3)30)26(4,39-25(27)35)10-5-6-16(2)23(34)37-24-22(33)21(32)20(31)18(14-29)36-24/h5-7,10,18-22,24,29,31-33H,8-9,11-14H2,1-4H3/b10-5+,16-6+/t18-,19+,20-,21+,22-,24+,26-,27-,28+/m1/s1 |
| Smiles | CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients