1-Methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol
PubChem CID: 12302239
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| Compound Synonyms | 25330-21-6, Isocalamenediol, Calameone, 1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol, (1R,8aalpha)-Decahydro-1-methyl-6-methylene-4beta-isopropyl-1alpha,4abeta-naphthalenediol, AHNGXHRYFGQWSL-UHFFFAOYSA-N, Cadin-4(14)-ene-6,10-diol, ABA33021, 1,4a(2H)-Naphthalenediol, octahydro-1-methyl-6-methylene-4-(1-methylethyl)-, (1R,4S,4aR,8aS)-, 1,4a(2H)-Naphthalenediol, octahydro-1-methyl-6-methylene-4-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,4a.beta.,8a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of the rhizomes of Acorus calamus (sweet flag). Isocalamendiol is found in herbs and spices and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHNGXHRYFGQWSL-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.739 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.16 |
| Synonyms | Isocalamendiol, Calameone |
| Compound Name | 1-Methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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 |
| Smiles | CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients