Pseudolaric Acid A
PubChem CID: 6436278
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| Compound Synonyms | Pseudolaric acid A, 82508-32-5, Pseudolaric Acid A, NSC 615487, (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-dienoic acid, 2,4-Pentadienoic acid, 5-(4a-(acetyloxyl)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta(c)pyran-3-yl)-2-methyl-, (3-alpha(2E,4E),4-alpha,9a-alpha)-(-)-, 2,4-Pentadienoic acid, 5-(4a-(acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta(c)pyran-3-yl)-2-methyl-, (3alpha(2E,4E),4alpha,4aalpha,9aalpha)-(-)-, NSC615487, Pseudolarate a, Pseudolaric-acid, (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-dienoic acid, CHEMBL222473, Pseudolaric Acid A (Standard), HY-N0673R, DTXSID501033697, HY-N0673, AKOS015897139, AC-34803, DA-66985, CS-0009705, 2,4-Pentadienoic acid, 5-(4a-(acetyloxyl)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta(c)pyran-3-yl)-2-methyl-, (3-alpha(2E,4E),4-alpha,9a-alpha)-(-)-(9CI) |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (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-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOHMRMDXUXWCDQ-MPVZDDSSSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.457 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.28 |
| Compound Name | Pseudolaric Acid A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.6131520000000004 |
| Inchi | InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/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 |
| 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