(5beta,7beta,10beta)-3,11-Eudesmadien-2-one
PubChem CID: 565648
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| Compound Synonyms | (5beta,7beta,10beta)-3,11-Eudesmadien-2-one, SCHEMBL21112084, IVZATFCVCDHOLU-UHFFFAOYSA-N, LDA91779, 6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one, 4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one, 6-Isopropenyl-4,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone #, [4aS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-Hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CC=CC)CCC6)C)CCCC6)C=C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of grapefruit (Citrus paradisi). (5beta,7beta,10beta)-3,11-Eudesmadien-2-one is found in citrus. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVZATFCVCDHOLU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.139 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.287 |
| Synonyms | [4aS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-Hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone, (5b,7b,10b)-3,11-Eudesmadien-2-one, (5Β,7β,10β)-3,11-eudesmadien-2-one, [4AS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone, 3,7(11)-eudesmadien-2-one |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)C=C(C)C |
| Compound Name | (5beta,7beta,10beta)-3,11-Eudesmadien-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| 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 |
| Esol | -3.534308 |
| Inchi | InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3 |
| Smiles | CC1=CC(=O)CC2(C1CC(CC2)C(=C)C)C |
| Nring | 2.0 |
| 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 Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279