Hypophyllanthin
PubChem CID: 182140
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| Compound Synonyms | Hypophyllanthin, 33676-00-5, 22ZZ21E33P, (7R,8R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole, NSC 619044, CHEMBL510130, NSC-619044, (7R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole, NAPHTHO(1,2-D)-1,3-DIOXOLE, 9-(3,4-DIMETHOXYPHENYL)-6,7,8,9-TETRAHYDRO-4-METHOXY-7,8-BIS(METHOXYMETHYL)-, (7R,8R,9S)-REL-, UNII-22ZZ21E33P, DTXSID50187355, LBJCUHLNHSKZBW-XGHQBKJUSA-N, (7R,8R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydronaphtho(1,2-d)(1,3)dioxole, BDBM50292475, AKOS032948633, FH72062, DA-74369, A1-06838, Q27253693, HYPOPHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS), HYPOPHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS) [DSC], Naphtho(1,2-d)-1,3-dioxole, 9-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-4-methoxy-7,8-bis(methoxymethyl)-, (7R,8R,9S)-, Naphtho(1,2-d)-1,3-dioxole, 9-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-4-methoxy-7,8-bis(methoxymethyl)-, (7S,8S,9R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC3CCC4CCCC4C32)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COC[C@@H]CcccOC))ccc6[C@@H][C@H]%10COC))))cccccc6)OC)))OC))))))))OCO5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CCCC3CCC4OCOC4C32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (7R,8R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O7 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCc3ccc4c(c32)OCO4)cc1 |
| Inchi Key | LBJCUHLNHSKZBW-XGHQBKJUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | hypophyllanthin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cOC |
| Compound Name | Hypophyllanthin |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| 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/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1 |
| Smiles | COC[C@@H]1CC2=CC(=C3C(=C2[C@@H]([C@H]1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC |
| 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 Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Debilis (Plant) Rel Props:Reference:ISBN:9770976605004 - 3. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Reference:ISBN:9788183602525 - 5. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Reference:ISBN:9770976605004 - 6. Outgoing r'ship
FOUND_INto/from Phyllanthus Virgatus (Plant) Rel Props:Reference:ISBN:9770976605004