4,13-Dihydroxy-17-(hydroxymethyl)-3,5,12,14-tetramethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one
PubChem CID: 90474712
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CC3CCCCC3C(C2)C2CCCCC12 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCCCccC6ccC8=O))cccc6OC)))O))OC)))))))cccc6OC)))O))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | OC1C2CC3CCCCC3C(C2)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,13-dihydroxy-17-(hydroxymethyl)-3,5,12,14-tetramethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O8 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C2CC1Cc1ccccc12 |
| Inchi Key | DWQAZCRWFAOKDV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | lirionol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | 4,13-Dihydroxy-17-(hydroxymethyl)-3,5,12,14-tetramethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaen-8-one |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| 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/C22H24O8/c1-27-14-6-9-11(21(29-3)19(14)25)5-10-13(8-23)16(9)17-12(18(10)24)7-15(28-2)20(26)22(17)30-4/h6-7,10,13,16,23,25-26H,5,8H2,1-4H3 |
| Smiles | COC1=C(C(=C2CC3C(C(C2=C1)C4=C(C(=C(C=C4C3=O)OC)O)OC)CO)OC)O |
| 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 Liriodendron Tulipifera (Plant) Rel Props:Reference:ISBN:9788185042084