Kadsuracoccinic Acid A
PubChem CID: 24850148
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| Compound Synonyms | KADSURACOCCINIC ACID A, 1016260-22-2, (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid, (Z,6Z)-6-((3aS,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta(a)naphthalen-3-ylidene)-2-methylhept-2-enoic acid, KADSURACOCCINate a, CHEMBL515069, AKOS040761934, DA-64690, HY-113818, CS-0062920 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOIBKZDJHBYYMX-AVNVPESYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.074 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.323 |
| Compound Name | Kadsuracoccinic Acid A |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.791603600000002 |
| Inchi | InChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-,23-20-/t22-,25+,28-,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@H]2C(=CC[C@]\3([C@]2(CC/C3=C(\C)/CC/C=C(/C)\C(=O)O)C)C)[C@@]1(C)CCC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all