Ananosic acid A
PubChem CID: 44559523
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| Compound Synonyms | Ananosic acid A, CHEMBL470053, 402942-25-0 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (Z,6R)-6-[(3R,5R,9R,10R,14S)-3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNYVORLBUHFUJF-JTZQQAANSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.292 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.782 |
| Compound Name | Ananosic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.411509000000002 |
| Inchi | InChI=1S/C30H46O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10-11,18,20,23-25,31H,8-9,12-17H2,1-7H3,(H,32,33)/b19-10-/t18-,20?,23+,24+,25-,29-,30+/m1/s1 |
| Smiles | CC1C[C@H]2C(=CC[C@@H]3[C@@]2(CC[C@H](C3(C)C)O)C)[C@]4(C1=C(CC4)[C@H](C)CC/C=C(/C)\C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients