Pseudolaric Acid F
PubChem CID: 636647
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pseudolaric acid F, (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-3,11-dioxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid, 2,4-pentadienoic acid, 5-[(3R,4S,4aS,9aR)-4a-(acetyloxy)-3,4,4a,5,8,9-hexahydro-3,7-dimethyl-1,8-dioxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-, (2E,4E)-, 5-(7-Acetoxy-4,9-dimethyl-3,11-dioxo-10-oxa-tricyclo[6.3.2.01,7]tridec-4-en-9-yl)-2-methyl-penta-2,4-dienoic acid, rel-(2E,4E)-5-[(3R,4S,4aS,9aR)-4a-(acetyloxy)-3,7-dimethyl-1,8-dioxo-3,4,4a,5,8,9-hexahydro-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methylpenta-2,4-dienoic acid, Pseudolarate F, (2E,4E)-5-((1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-3,11-dioxo-10-oxatricyclo(6.3.2.01,7)tridec-4-en-9-yl)-2-methylpenta-2,4-dienoic acid, 2,4-pentadienoic acid, 5-((3R,4S,4aS,9aR)-4a-(acetyloxy)-3,4,4a,5,8,9-hexahydro-3,7-dimethyl-1,8-dioxo-1H-4,9a-ethanocyclohepta(c)pyran-3-yl)-2-methyl-, (2E,4E)-, 5-(7-Acetoxy-4,9-dimethyl-3,11-dioxo-10-oxa-tricyclo(6.3.2.01,7)tridec-4-en-9-yl)-2-methyl-penta-2,4-dienoic acid, rel-(2E,4E)-5-((3R,4S,4aS,9aR)-4a-(acetyloxy)-3,7-dimethyl-1,8-dioxo-3,4,4a,5,8,9-hexahydro-4,9a-ethanocyclohepta(c)pyran-3-yl)-2-methylpenta-2,4-dienoic acid, CHEMBL374201, 446030-27-9 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| 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-3,11-dioxo-10-oxatricyclo[6.3.2.01,7]tridec-4-en-9-yl]-2-methylpenta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBHOILGODYTXTA-MRFLEFCVSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.413 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.093 |
| Compound Name | Pseudolaric Acid F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.233646600000001 |
| Inchi | InChI=1S/C22H26O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,17H,8,10-12H2,1-4H3,(H,25,26)/b9-5+,14-6+/t17-,20+,21-,22-/m0/s1 |
| Smiles | CC1=CC[C@@]2([C@H]3CC[C@]2(CC1=O)C(=O)O[C@]3(C)/C=C/C=C(\C)/C(=O)O)OC(=O)C |
| 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