Isocalamendiol
PubChem CID: 12302240
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| Compound Synonyms | Isocalamendiol, 25330-21-6, Isocalamenediol, (1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol, isocalamediol, (1R,4S,4aR,8aS)-4-Isopropyl-1-methyl-6-methylenedecahydronaphthalene-1,4a-diol, CHEMBL1165504, Cadin-4(14)-ene-6,10-diol (8CI), (1R,4S,4aR,8aS)-Octahydro-1-methyl-6-methylene-4-(1-methylethyl)-1,4a(2H)-naphthalenediol, AKOS032962404, FS-9659, Q67879943, (1R,4S,4AR,8AS)-4-ISOPROPYL-1-METHYL-6-METHYLIDENE-HEXAHYDRO-2H-NAPHTHALENE-1,4A-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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C=CCC[C@@H][C@]C6)O)[C@@H]CC[C@@]6C)O))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHNGXHRYFGQWSL-BYNSBNAKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Synonyms | iso-calamendiol, isocalamendiol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Isocalamendiol |
| 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 | -2.7954002 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]([C@H]2[C@]1(CC(=C)CC2)O)(C)O |
| 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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1330