acinospesigenin-C
PubChem CID: 11763315
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| Compound Synonyms | acinospesigenin-C, CHEMBL455058 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aS,13R,14bR)-9-formyl-10,11,13-trihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C31H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZHAFXOYSFFNOQ-VDJWNIPJSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.597 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.311 |
| Compound Name | acinospesigenin-C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0130462000000025 |
| Inchi | InChI=1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,16,18-23,33-35H,7-12,14-15H2,1-6H3,(H,36,37)/t18-,19-,20+,21-,22-,23+,26+,27+,28+,29-,30-,31+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)O)[C@H]2C1)C)C(=O)O)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all