Cryptoporic acid H
PubChem CID: 101602283
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| Compound Synonyms | Cryptoporic acid H, (1R,2S)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid, Cryptopate H, Cryptopic acid H, (1R,2S)-1-(((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)propane-1,2,3-tricarboxylic acid, (1R,2S)-1-(((1S,4as,8as)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy)propane-1,2,3-tricarboxylate, (1R,2S)-1-{[(1S,4as,8as)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylate, CHEBI:226179, 135118-46-6 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFCITBAGIYUEPK-YIBSWQHHSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.203 |
| Rotatable Bond Count | 8.0 |
| Logd | 7.142 |
| Compound Name | Cryptoporic acid H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8680760000000007 |
| Inchi | InChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h13-15,17H,1,5-11H2,2-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mitragyna Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:cmaup_ingredients