Camelliagenin A
PubChem CID: 12302281
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| Compound Synonyms | Dihydropriverogenin A, Theasapogenin D, Barrigenol A2, Camelliasapogenol I, Proschiwalligenin PA2, theasapogenol D, Camelliagenin A, 53227-91-1, CHEMBL4165207, (3beta,16alpha,22alpha)-Olean-12-ene-3,16,22,28-tetrol, Olean-12-ene-3,16,22,28-tetrol, (3beta,16alpha,22alpha)-, (3S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol, SCHEMBL19284333, BDBM50279427 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.8 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTNHZEZBBGIUJB-HRQAAHFGSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.149 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.582 |
| Compound Name | Camelliagenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.371301200000002 |
| Inchi | InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Monophylla (Plant) Rel Props:Source_db:cmaup_ingredients