Lacinilene C 7-methyl ether
PubChem CID: 108125
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| Compound Synonyms | Lacinilene C 7-methyl ether, 56362-72-2, lacinilene C methyl ether, CHEBI:6348, (1R)-1-hydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one, 1-Hydroxy-7-methoxy-1,6-dimethyl-4-(1-methylethyl)-2(1H)-naphthalenone, AC1L33DZ, AC1Q6I1S, 1-Hydroxy-7-methoxy-1,6-dimethyl-4-(propan-2-yl)naphthalen-2(1H)-one, CHEMBL2206801, DTXSID30971799, C09695, Q27107155, 2(1H)-Naphthalenone, 1-hydroxy-7-methoxy-1,6-dimethyl-4-(1-methylethyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Deep Smiles | COcccccc6C)))C=CC=O)[C@]6C)O))))CC)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1-hydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMEKKHYIQYOLHA-MRXNPFEDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4375 |
| Logs | -4.464 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.219 |
| Synonyms | lacinilene c, 7-methyl ether |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=CC(C)=O, cOC |
| Compound Name | Lacinilene C 7-methyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 260.329 |
| 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 | -3.1433488105263154 |
| Inchi | InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1OC)[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 Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all