Pseudolaric acid C
PubChem CID: 6440704
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| Compound Synonyms | PSEUDOLARIC ACID C, 82601-41-0, Pseudolaric-Acid-C, pseudolaric acid C1, PSEUDOLARICACIDC, Pseudolaric Acid C (Standard), CHEMBL225131, HY-N0672R, (2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid, HY-N0672, AKOS037514805, NSC 377107, 1H-4,9a-Ethanocyclohepta(c)pyran-7-carboxylic acid, 3-((1E,3E)-4-carboxy-1,3-pentadienyl)-3,4,4a,5,6,9-hexahydro-4a-hydroxy-3-methyl-1-oxo-,7-methyl ester, (3R,4R,4aS,9aR)-rel-, AC-34827, DA-66986, FP145266, MS-26502, CS-0009704, (2E,4E)-5-[(7S,1R,8R)-7-Hydroxy-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 | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-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 | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBXVTEUAOTYIME-GPGKBOPFSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.205 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.114 |
| Compound Name | Pseudolaric acid C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0457784 |
| Inchi | InChI=1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1 |
| Smiles | C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)O)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