Acolamone
PubChem CID: 71587142
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| Compound Synonyms | Acolamone, NKD3ZNY0IP, UNII-NKD3ZNY0IP, 39012-14-1, 1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S,4aR,8aS)-, 1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S-(2alpha,4aalpha,8abeta))-, 4(15)-Selinen-6-one, 4(15)-Eudesmen-6-one, DTXSID50192287, CHEBI:195974, Q27284919, (2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one, [2S-(2alpha,4aalpha,8abeta)]-Octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-1(2H)-naphthalenone, 1(2H)-NAPHTHALENONE, OCTAHYDRO-4A-METHYL-8-METHYLENE-2-(1-METHYLETHYL)-, (2S-(2.ALPHA.,4A.ALPHA.,8A.BETA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC(C)C12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC[C@][C@H]6C=O)[C@@H]CC6))CC)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Acorus calamus (sweet flag). Acolamone is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | CC1CCCC2CCCC(O)C12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCC(=O)C12 |
| Inchi Key | TYQALBNCJWAILN-GZBFAFLISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | [2S-(2alpha,4aalpha,8abeta)]-Octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-1(2H)-naphthalenone, 4(15)-Eudesmen-6-one, 4(15)-Selinen-6-one, Acolamone, [2S-(2alpha,4Aalpha,8abeta)]-octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-1(2H)-naphthalenone, acolamone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | Acolamone |
| Kingdom | Organic compounds |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163