(+)-Vouacapenic Acid
PubChem CID: 73350581
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-VOUACAPENIC ACID, Vouacapenate, (4S,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho(2,1-f)(1)benzofuran-4-carboxylic acid, (4S,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid, CHEMBL2398518 |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4S,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGLTYYYFMFIPDN-FGPOBWDPSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.235 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.397 |
| Compound Name | (+)-Vouacapenic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.935154165217391 |
| Inchi | InChI=1S/C20H28O3/c1-12-13-5-6-17-19(2,8-4-9-20(17,3)18(21)22)15(13)11-16-14(12)7-10-23-16/h7,10,12-13,15,17H,4-6,8-9,11H2,1-3H3,(H,21,22)/t12-,13+,15+,17-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCC[C@]3(C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all