Bonianic Acid A
PubChem CID: 53356107
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bonianic acid A, bonianic acid A, (rel)-, CHEBI:68100, Bonianate a, (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-((2R)-6-methylhept-5-en-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid, (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid, CHEMBL1802041, Q27136590 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LALJNSPMSICJKG-CDQXLAKPSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.851 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.995 |
| Compound Name | Bonianic Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.171737600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(2)9-8-10-21(3)23-13-15-29(6)24-11-12-25-30(7,27(34)35)26(36-22(4)33)14-16-31(25)19-32(24,31)18-17-28(23,29)5/h9,21,23-26H,8,10-19H2,1-7H3,(H,34,35)/t21-,23-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients