Cryptoporic acid B
PubChem CID: 9889454
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| Compound Synonyms | Cryptoporic acid B, (3S,4R)-4-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid, (3S,4R)-4-(((1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid, CHEBI:223085, 113592-88-4 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4R)-4-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCYLLGSBJNTSAP-DZYDHYRWSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.262 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.404 |
| Compound Name | Cryptoporic acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4707046000000012 |
| Inchi | InChI=1S/C23H36O8/c1-14-7-8-17-22(2,13-24)9-6-10-23(17,3)16(14)12-31-19(21(28)30-5)15(11-18(25)26)20(27)29-4/h15-17,19,24H,1,6-13H2,2-5H3,(H,25,26)/t15-,16-,17-,19+,22-,23+/m0/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CO[C@H]([C@H](CC(=O)O)C(=O)OC)C(=O)OC)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients