Cleistanthin C
PubChem CID: 86583367
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| Compound Synonyms | Cleistanthin C, 57576-58-6, CHEBI:84408, DTXSID101101852, Q27157737, 9-(1,3-Benzodioxol-5-yl)-4-[[4-O-(2,3-di-O-methyl-I(2)-D-xylopyranosyl)-I(2)-D-glucopyranosyl]oxy]-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 4-O-(2,3-di-O-methyl-beta-D-xylopyranosyl)-beta-D-glucopyranoside |
|---|---|
| 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 | OC[C@H]O[C@@H]OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5))))))))))))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6OC)))OC)))O)))))))O))O |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H38O16 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCC(OC2CCCCO2)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOUKMFVXMWFSFB-ZQJLHNCHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 10.0 |
| Synonyms | cleistanthin c |
| 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 | Cleistanthin C |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -4.2836044000000015 |
| Inchi | InChI=1S/C34H38O16/c1-40-20-8-15-16(9-21(20)41-2)28(17-11-44-32(39)25(17)24(15)14-5-6-19-22(7-14)47-13-46-19)49-33-27(38)26(37)30(23(10-35)48-33)50-34-31(43-4)29(42-3)18(36)12-45-34/h5-9,18,23,26-27,29-31,33-38H,10-13H2,1-4H3/t18-,23-,26-,27-,29+,30-,31-,33+,34+/m1/s1 |
| Smiles | CO[C@H]1[C@@H](CO[C@H]([C@@H]1OC)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C4COC(=O)C4=C(C5=CC(=C(C=C53)OC)OC)C6=CC7=C(C=C6)OCO7)CO)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 Cleistanthus Collinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all