Attenuol
PubChem CID: 21772330
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| Compound Synonyms | Attenuol, AKOS040740302, AK-693/40962756 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC3CC4CCCC4CC32)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | C[C@@H]CcccOCOc5cc9[C@@H][C@H]%13C))cccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CCCC3CC4OCOC4CC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(5S,6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O3 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1 |
| Inchi Key | DETVAFXBZLMAEB-UFYHVXEKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | attenuol |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cO |
| Compound Name | Attenuol |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O3/c1-11-7-14-8-17-18(22-10-21-17)9-16(14)19(12(11)2)13-3-5-15(20)6-4-13/h3-6,8-9,11-12,19-20H,7,10H2,1-2H3/t11-,12+,19+/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C=C2[C@@H]([C@H]1C)C4=CC=C(C=C4)O)OCO3 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Knema Attenuata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481