pseudolaric acid H
PubChem CID: 11783999
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| Compound Synonyms | Pseudolaric acid H, (2E,4E)-5-[(1R,7S,8S,9R)-7-Acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]trideca-2,4-dien-9-yl]-2-methylpenta-2,4-dienoic acid, Pseudolarate H, (2E,4E)-5-((1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo(6.3.2.01,7)trideca-2,4-dien-9-yl)-2-methylpenta-2,4-dienoic acid, 446030-29-1 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| 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]trideca-2,4-dien-9-yl]-2-methylpenta-2,4-dienoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMDYDVXEMCPQPC-MPVZDDSSSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 5.0 |
| Compound Name | pseudolaric acid H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.6825528000000016 |
| Inchi | InChI=1S/C22H26O6/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/h5-8,10-11,17H,9,12-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1 |
| Smiles | CC1=CC[C@@]2([C@H]3CC[C@]2(C=C1)C(=O)O[C@]3(C)/C=C/C=C(\C)/C(=O)O)OC(=O)C |
| 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