acinospesigenin-B
PubChem CID: 11005954
Connections displayed (default: 10).
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| Compound Synonyms | acinospesigenin-B, CHEMBL509928 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-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 | 4.4 |
| Molecular Formula | C31H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBBXEAXEXHPVRT-IDRYREDHSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.998 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.17 |
| Compound Name | acinospesigenin-B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6131524000000015 |
| Inchi | InChI=1S/C31H46O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,17,19-23,33-34H,8-16H2,1-6H3,(H,35,36)/t19-,20+,21-,22-,23+,26+,27+,28+,29-,30-,31+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[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)[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 - 2. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Phytolacca Dioica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Phytolacca Dodecandra (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Phytolacca Icosandra (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Phytolacca Thyrsiflora (Plant) Rel Props:Reference: