Pseudolaric Acid B
PubChem CID: 6475943
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| Compound Synonyms | Pseudolaric acid B, 82508-31-4, (2E,4E)-5-((3R,4S,4aS,9aR)-4a-acetoxy-7-(methoxycarbonyl)-3-methyl-1-oxo-3,4,4a,5,6,9-hexahydro-1H-4,9a-ethanocyclohepta[c]pyran-3-yl)-2-methylpenta-2,4-dienoic acid, (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid, (2E,4E)-5-((1R,7S,8S,9R)-7-acetyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo(6.3.2.01,7)tridec-3-en-9-yl)-2-methylpenta-2,4-dienoic acid, PSEUDOLARICACIDB, Pseudolaric Acid B (Standard), CHEMBL218534, SCHEMBL16426061, HY-N6939R, EX-A680, DTXCID001518545, HMS3648B11, HY-N6939, s5373, AKOS030573539, CCG-269040, 1H-4,9a-Ethanocyclohepta(c)pyran-7-carboxylic acid, 4a-(acetyloxy)-3-(4-carboxy-1,3-pentadienyl)-3,4,4a,5,6,9-hexahydro-3-methyl-1-oxo-, 7-methyl ester, (3R-(3alpha(1E,3E),4alpha,4aalpha,9aalpha))-, CS-0009706, SR-01000946401, SR-01000946401-1, (2E,4E)-5-(acetoxy-methoxycarbonyl-methyl-oxo-[?]yl)-2-methyl-penta-2,4-dienoic acid, (2E,4E)-5-[(7S,1R,8R)-7-Acetyloxy-4-(methoxycarbonyl)-9-methyl-10-oxa-11-oxotricyclo[6.3.2.0<1,7>]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDGOFNMYZYBUDT-YDRCMHEVSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.615 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.909 |
| Compound Name | Pseudolaric Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5335078000000006 |
| Inchi | InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1 |
| Smiles | C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O |
| Nring | 3.0 |
| 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