Bryonolate
PubChem CID: 52940232
Connections displayed (default: 10).
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| Compound Synonyms | bryonolate, D:C-friedoolean-8-en-3beta-ol-29-oic acid |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | BHVJSLPLFOAMEV-UHIFYLTQSA-M |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | Bryonolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 455.353 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 455.353 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 455.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -8.0047586 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/p-1/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)[O-] |
| Xlogp | 7.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H47O3- |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients