Coetsanoic acid
PubChem CID: 44584281
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| Compound Synonyms | Coetsanoic acid, CHEMBL518072 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,5S,9S,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSIQUMAAMOBJLY-RSAAZKNJSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Coetsanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.570665200000001 |
| Inchi | InChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26)/t9-,10+,11+,12+,13-,14-,16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@H]3[C@@]4(CCC[C@]([C@H]4C[C@H]([C@]3([C@@H]2O)C1=O)O)(C)C(=O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Coetsa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients