Angustific Acid B
PubChem CID: 51003481
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| Compound Synonyms | Angustific Acid B, CHEMBL1669429, (6S)-6-[(3S,3aS,3bR,4S,6S,6aR,7aS,9aS)-6a-(2-Carboxyethyl)-3,4-dihydroxy-3a,9a-dimethyl-6-(prop-1-en-2-yl)-3a,3b,4,5,6,6a,7,8,9,9a-decahydro-3H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-6-hydroxy-2-methylhept-2-enoic acid, (Z,6S)-6-(2-carboxyethyl-dihydroxy-isopropenyl-dimethyl-[?]yl)-6-hydroxy-2-methyl-hept-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (Z,6S)-6-[(1S,4S,7S,8S,9R,10S,12S,13R)-13-(2-carboxyethyl)-7,10-dihydroxy-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradec-5-enyl]-6-hydroxy-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C30H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHUCDSJUECUYSY-OTEBZQEVSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.294 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.779 |
| Compound Name | Angustific Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.786685000000001 |
| Inchi | InChI=1S/C30H44O7/c1-17(2)19-14-20(31)24-28(6)22(32)15-21(27(5,37)10-7-8-18(3)25(35)36)26(28,4)12-13-30(24)16-29(19,30)11-9-23(33)34/h8,15,19-20,22,24,31-32,37H,1,7,9-14,16H2,2-6H3,(H,33,34)(H,35,36)/b18-8-/t19-,20-,22-,24-,26+,27-,28-,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1C[C@@H]([C@H]2[C@@]3([C@H](C=C([C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)[C@](C)(CC/C=C(/C)\C(=O)O)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients