Ramontoside
PubChem CID: 131684
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| Compound Synonyms | Ramontoside, 133882-75-4, 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one, Diphyllin-4-O-glucopyranosyl(1-4)-2,3-di-O-methylxylopyranoside, DTXSID40928315, CHEBI:176296, AKOS040753701, 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[][2]benzouran-1-one, 9-(2H-1,3-Benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 4-O-hexopyranosyl-2,3-di-O-methylpentopyranoside, 9-(benzo[d][1,3]dioxol-5-yl)-4-(((2S,3R,4S,5R)-3,4-dimethoxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one, Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-((4-O-beta-D-glucopyranosyl-2,3-di-O-methyl-beta-D-xylopyranosyl)oxy)-6,7-dimethoxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CC3CCC(CC4CCCCC4)CC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | CO[C@H][C@@H]OC[C@H][C@@H]6OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5 |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCC(OC4CCCCO4)CO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H38O16 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCC(OC2CCCCO2)CO1 |
| Inchi Key | DDUSFSKGAHCYFG-LXOHQACASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | ramontoside, ramontoside(diphyllin-4-o[β-d-glucopyranosyl(1→4)]-β-2,3-di-o-methyl-d-xylopyranoside) |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, c1cOCO1, cC(=O)OC, cOC, cO[C@@H](C)OC |
| Compound Name | Ramontoside |
| Exact Mass | 702.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 702.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)50-34-31(43-4)30(42-3)23(12-45-34)49-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3/t22-,23-,26-,27+,28-,30+,31-,33+,34+/m1/s1 |
| Smiles | CO[C@H]1[C@@H](CO[C@H]([C@@H]1OC)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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 Flacourtia Indica (Plant) Rel Props:Reference:ISBN:9788185042145