Podophyllol
PubChem CID: 101661264
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| Compound Synonyms | Podophyllol, 78339-51-2, ((5R,6R,7R,8R)-5-Hydroxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole-6,7-diyl)dimethanol, (5R,6R,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol, HY-N7685, AKOS040760641, DA-56954, CS-0135209, G90639 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCCC3CC4CCCC4CC32)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OC[C@H][C@H]CO))[C@@H]O)cc[C@H]6cccOC))ccc6)OC)))OC)))))))cccc6)OCO5 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CCCC3CC4OCOC4CC32)CC1 |
| Classyfire Subclass | 9,9p-dihydroxyaryltetralin lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,6R,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O8 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCc3cc4c(cc32)OCO4)cc1 |
| Inchi Key | HNOIIHCYJKCZRK-YJPXFSGGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | podophyllinic acid methyl ester, podophyllol |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, cOC |
| Compound Name | Podophyllol |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26O8/c1-26-18-4-11(5-19(27-2)22(18)28-3)20-12-6-16-17(30-10-29-16)7-13(12)21(25)15(9-24)14(20)8-23/h4-7,14-15,20-21,23-25H,8-10H2,1-3H3/t14-,15-,20+,21-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]([C@@H]([C@H](C3=CC4=C(C=C23)OCO4)O)CO)CO |
| 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 Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075