Isocryptoporic acid I
PubChem CID: 636602
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| Compound Synonyms | Isocryptoporic acid I, (1R,2S)-1-[[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid, Isocryptopate I, (1R,2S)-1-(((1S,4ar,6S,8as)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy)propane-1,2,3-tricarboxylate, (1R,2S)-1-(((1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy)propane-1,2,3-tricarboxylic acid, (1R,2S)-1-{[(1S,4ar,6S,8as)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylate, Isocryptopic acid I, CHEBI:198094 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S)-1-[[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIUQIOHIZIJIQO-OECSREOESA-N |
| Fcsp3 | 0.7619047619047619 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Isocryptoporic acid I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.858469800000001 |
| Inchi | InChI=1S/C21H32O8/c1-11-5-6-14-20(2,3)15(22)7-8-21(14,4)13(11)10-29-17(19(27)28)12(18(25)26)9-16(23)24/h5,12-15,17,22H,6-10H2,1-4H3,(H,23,24)(H,25,26)(H,27,28)/t12-,13-,14-,15-,17+,21+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)(CC[C@@H](C2(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients