Seco-Coccinic Acid A
PubChem CID: 44586014
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| Compound Synonyms | SECO-COCCINIC ACID A, CHEMBL482706 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3R,3aR,5aR,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methyl-4-oxoheptan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WILCWEDZNDPYTR-IYCLCXJYSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.603 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.419 |
| Compound Name | Seco-Coccinic Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.922308200000002 |
| Inchi | InChI=1S/C30H48O3/c1-19(2)17-22(31)18-21(5)24-11-15-30(8)26-10-9-23(20(3)4)28(6,14-13-27(32)33)25(26)12-16-29(24,30)7/h10,19,21,23-25H,3,9,11-18H2,1-2,4-8H3,(H,32,33)/t21-,23+,24-,25+,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all