Lacinilene C
PubChem CID: 170551
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| Compound Synonyms | Lacinilene C, 41653-72-9, (1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one, 1,7-DIHYDROXY-1,6-DIMETHYL-4-ISOPROPYLNAPHTHALEN-2(1H)-ONE, (R)-1,7-Dihydroxy-4-isopropyl-1,6-dimethylnaphthalen-2(1H)-one, 2(1H)-Naphthalenone, 1,7-dihydroxy-1,6-dimethyl-4-(1-methylethyl)-, (R)-, (1R)-1,7-Dihydroxy-1,6-dimethyl-4-(1-methylethyl)-2(1H)-naphthalenone, CHEMBL254803, DTXSID80194471, CHEBI:192431, 7T78E9F9E4, HY-N3410, AKOS032948595, FS-9880, DA-54762, 1,7-Dihydroxy-1,6-dimethyl-4-(1-methylethyl)-2(1H)-naphthalenone, (1R)-1,7-Dihydroxy-1,6-dimethyl-4-(1-methylethyl)-2(1H)-naphthalenone, (1R)-1,7-DIHYDROXY-4-ISOPROPYL-1,6-DIMETHYLNAPHTHALEN-2-ONE, 2(1H)-Naphthalenone, 1,7-dihydroxy-1,6-dimethyl-4-(1-methylethyl)-, (1R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Deep Smiles | CCC=CC=O)[C@]cc6ccC)cc6)O))))))C)O)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLCJSBOHWRDWQW-OAHLLOKOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.418 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.743 |
| Synonyms | lacinilene c, lacinilene-c |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=CC(C)=O, cO |
| Compound Name | Lacinilene C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9274638666666664 |
| Inchi | InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1O)[C@@](C(=O)C=C2C(C)C)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Bombax Malabaricum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Reference:ISBN:9788185042084