4'-Demethylpodophyllotoxin beta-D-benzylidene glucoside
PubChem CID: 170391
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| Compound Synonyms | SP-G Iib, 4'-Demethylpodophyllotoxin beta-D-benzylidene glucoside, 4,6-O-Benzylidene-beta-D-glucopyranoside-4'-demethylpodophyllotoxin, Podophyllotoxin, 4'-demethyl-, 4,6-O-benzylidene-beta-D-glucopyranoside, Podophyllotoxin, 4'-demethyl-4,6-O-benzylidene-beta-D-glucopyranoside, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-, (5R-(5-alpha,5a-beta,8a-alpha,9-alpha))-, 40553-78-4, DTXSID50911576, 4'-Demethylpodophyllotoxin 4,6-O-benzylidene-beta-D-glucopyranoside, 4'-Demethylpodophyllotoxin 4,6-O-benzylidene-beta-D-glucopyranoside, 11031-29-1, 9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-benzylidenehexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CC3CCC4CC(C5CCCCC5)CCC4C3)C3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O[C@@H]OCCOCO[C@H]6[C@@H][C@H]%10O))O))))cccccc6 |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCC4OC(C5CCCCC5)OCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12 |
| Classyfire Subclass | Podophyllotoxins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H34O13 |
| Scaffold Graph Node Bond Level | O=C1OCC2C(OC3CCC4OC(c5ccccc5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Inchi Key | RHRMTILDFUYBOD-ZHPHRDAVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 4'-demethylpodophyllotoxin-beta-d-glucopyranoside, 4'-demethylpodophyllotoxin-beta-d-glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, CO[C@H](C)OC, c1cOCO1, cC(OC)OC, cO, cOC |
| Compound Name | 4'-Demethylpodophyllotoxin beta-D-benzylidene glucoside |
| Exact Mass | 650.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 650.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H34O13/c1-39-22-8-16(9-23(40-2)27(22)35)25-17-10-20-21(44-14-43-20)11-18(17)30(19-12-41-32(38)26(19)25)46-34-29(37)28(36)31-24(45-34)13-42-33(47-31)15-6-4-3-5-7-15/h3-11,19,24-26,28-31,33-37H,12-14H2,1-2H3/t19-,24?,25+,26-,28+,29+,30-,31+,33?,34-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7C(O6)COC(O7)C8=CC=CC=C8)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279