KadcoccineacidK
PubChem CID: 137640178
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| Compound Synonyms | 2022944-11-0, KadcoccineacidK, Kadcoccine acid K, CHEMBL4072583 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (Z,6R)-6-[(4aR,6bR,10aR,11aS,11bR)-10-(hydroxymethyl)-4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,7,8,10a,11,11a-octahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTQCWZJNAXUWMS-IYUHRWRWSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.612 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.224 |
| Compound Name | KadcoccineacidK |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.361203600000002 |
| Inchi | InChI=1S/C30H44O4/c1-18(8-7-9-19(2)27(33)34)20-12-14-29(5)22-10-11-25-28(3,4)26(32)13-15-30(25,6)24(22)16-23(29)21(20)17-31/h9-10,18,23-25,31H,7-8,11-17H2,1-6H3,(H,33,34)/b19-9-/t18-,23+,24-,25+,29+,30-/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)C1=C([C@@H]2C[C@@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@@]2(CC1)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients