Alismoxide
PubChem CID: 10988340
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| Compound Synonyms | Alismoxide, 87701-68-6, (1S,3aR,4R,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol, (1S,3aR,4R,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-1,4-diol, (+)-Alismoxide, MFCD13195570, CHEMBL2386511, HY-N0426, AKOS030632801, CS-3653, AC-34275, AS-56209, DA-60913, (1S,3AR,4R,8AS)-7-ISOPROPYL-1,4-DIMETHYL-2,3,3A,5,6,8A-HEXAHYDROAZULENE-1,4-DIOL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCC=C[C@H][C@H][C@]CC7))C)O))CC[C@]5C)O))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3aR,4R,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWQURBSTAIRNAE-BARDWOONSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.445 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.009 |
| Synonyms | alismoxide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Alismoxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5686001999999997 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1 |
| Smiles | CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senna Multiglandulosa (Plant) Rel Props:Source_db:npass_chem_all