Micranoic Acid B
PubChem CID: 11759710
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| Compound Synonyms | Micranoic Acid B, CHEMBL1669432, DTXSID701101379, 659738-09-7, (3S,3aR,4aS,6aS,9aS,9bS)-Decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-7-oxo-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,4S,8S,9S,12S,13R)-4,8-dimethyl-5-oxo-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMWZSNQZURFZMX-RHSMJXSCSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.267 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.007 |
| Compound Name | Micranoic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6368194 |
| Inchi | InChI=1S/C22H32O3/c1-14(2)15-5-6-16-19(3)9-7-17(23)20(19,4)11-12-22(16)13-21(15,22)10-8-18(24)25/h15-16H,1,5-13H2,2-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@H]2[C@@]3(CCC(=O)[C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients