5,18-Dihydroxy-3,4-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2,4,6,15(19),16-hexaen-12-one
PubChem CID: 101609249
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CCCCC2C2CCCC(CC1)C2 |
| Np Classifier Class | Biaryl type diarylheptanoids |
| Deep Smiles | COccO)ccc-cccCCC=O)CCCC%12)))))))ccc6O)))))))c6OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | OC1CCCCC2CCCCC2C2CCCC(CC1)C2 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,18-dihydroxy-3,4-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2,4,6,15(19),16-hexaen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O5 |
| Scaffold Graph Node Bond Level | O=C1CCCCc2ccccc2-c2cccc(c2)CC1 |
| Inchi Key | SWUJYGKPQHJGOA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isomyricanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | 5,18-Dihydroxy-3,4-dimethoxytricyclo[13.3.1.02,7]nonadeca-1(18),2,4,6,15(19),16-hexaen-12-one |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| 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/C21H24O5/c1-25-20-18(24)12-14-5-3-4-6-15(22)9-7-13-8-10-17(23)16(11-13)19(14)21(20)26-2/h8,10-12,23-24H,3-7,9H2,1-2H3 |
| Smiles | COC1=C(C=C2CCCCC(=O)CCC3=CC(=C(C=C3)O)C2=C1OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Esculenta (Plant) Rel Props:Reference:ISBN:9788171360536