Cryptoporic acid A
PubChem CID: 139588549
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| Compound Synonyms | Cryptoporic acid A, CHEBI:215890, (3R,4S)-4-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4S)-4-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKBSYSFIUSBXPW-CCYWLQMISA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.207 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.663 |
| Compound Name | Cryptoporic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0465434 |
| Inchi | InChI=1S/C22H34O7/c1-13-8-9-15-21(2,3)10-7-11-22(15,4)18(13)29-17(20(26)28-6)14(12-16(23)24)19(25)27-5/h14-15,17-18H,1,7-12H2,2-6H3,(H,23,24)/t14-,15+,17+,18+,22+/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2O[C@@H]([C@@H](CC(=O)O)C(=O)OC)C(=O)OC)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients