1-Naphthalenecarboxaldehyde, 2,7-dihydroxy-8-methoxy-6-methyl-4-(1-methylethyl)-
PubChem CID: 157642
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| Compound Synonyms | 1-Naphthalenecarboxaldehyde, 2,7-dihydroxy-8-methoxy-6-methyl-4-(1-methylethyl)-, 80442-49-5, isohemigossypol-1-methyl ester, Isohemigossypol-1-methyl ether, CHEMBL401282, DTXSID80230323 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | COccO)cC)ccc6cC=O))ccc6CC)C))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7-dihydroxy-8-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O4 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Inchi Key | QWFNWXJYYIVFBK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,7-dihydroxy-6-methyl-8-methoxy-1-naphthalenecarbaldehyde, isohemigossypol, isohemigossypol-1-methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | cC=O, cO, cOC |
| Compound Name | 1-Naphthalenecarboxaldehyde, 2,7-dihydroxy-8-methoxy-6-methyl-4-(1-methylethyl)- |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H18O4/c1-8(2)10-6-13(18)12(7-17)14-11(10)5-9(3)15(19)16(14)20-4/h5-8,18-19H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=C1O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Kydia Calycina (Plant) Rel Props:Reference:ISBN:9770972795006