Angustific Acid A
PubChem CID: 53325465
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| Compound Synonyms | Angustific Acid A, (2Z)-6-((1R,3S,6S,10S,11S,12R,17R)-6,10-dimethyl-14-oxo-17-prop-1-en-2-yl-13-oxapentacyclo(10.4.2.01,3.03,11.06,10)octadec-7-en-7-yl)-2-methylhepta-2,6-dienoic acid, (2Z)-6-[(1R,3S,6S,10S,11S,12R,17R)-6,10-dimethyl-14-oxo-17-prop-1-en-2-yl-13-oxapentacyclo[10.4.2.01,3.03,11.06,10]octadec-7-en-7-yl]-2-methylhepta-2,6-dienoic acid, CHEMBL1669428, DTXSID801027754 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2Z)-6-[(1R,3S,6S,10S,11S,12R,17R)-6,10-dimethyl-14-oxo-17-prop-1-en-2-yl-13-oxapentacyclo[10.4.2.01,3.03,11.06,10]octadec-7-en-7-yl]-2-methylhepta-2,6-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEBCOPKBNAGZEV-PNVFSJBDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.687 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.758 |
| Compound Name | Angustific Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.867105200000002 |
| Inchi | InChI=1S/C30H40O4/c1-18(2)22-16-23-25-28(6)12-10-21(19(3)8-7-9-20(4)26(32)33)27(28,5)14-15-30(25)17-29(22,30)13-11-24(31)34-23/h9-10,22-23,25H,1,3,7-8,11-17H2,2,4-6H3,(H,32,33)/b20-9-/t22-,23-,25+,27-,28+,29-,30+/m1/s1 |
| Smiles | CC(=C)[C@H]1C[C@@H]2[C@H]3[C@@]4(CC=C([C@]4(CC[C@@]35[C@@]1(C5)CCC(=O)O2)C)C(=C)CC/C=C(/C)\C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients