Alismorientol A
PubChem CID: 16742799
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| Compound Synonyms | Alismorientol A, CHEBI:65386, 4alpha,6beta,7alpha,10beta-tetrahydroxy-1,5-cis-guaiane, (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene-1,4,7,8-tetrol, Q27133831, (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol, 944260-03-1 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAZFBCJNIUKTID-MNQBEEPXSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.857 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.255 |
| Compound Name | Alismorientol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.941587 |
| Inchi | InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1 |
| Smiles | CC(C)[C@@]1(CC[C@]([C@@H]2CC[C@@]([C@@H]2[C@@H]1O)(C)O)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients