cleistanthin E
PubChem CID: 86583369
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| Compound Synonyms | cleistanthin E, CHEBI:84416, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 2,3,5-tri-O-methyl-beta-D-xylofuranosyl-(1->4)-2,3-di-O-methyl-beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranoside, 9-(1,3-benzodioxol-5-yl)-4-((2S,3R,4R,5S,6R)-5-((2S,3R,4S,5R)-5-((2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl)oxy-3,4-dimethoxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6,7-dimethoxy-3H-benzo(f)(2)benzofuran-1-one, 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho(2,3-c)furan-4-yl 2,3,5-tri-O-methyl-beta-D-xylofuranosyl-(1->4)-2,3-di-O-methyl-beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranoside, Q27157743 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CC3CCC(CC4CCC(CC5CCCC5)CC4)CC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COC[C@H]O[C@H][C@@H][C@H]5OC)))OC)))O[C@@H]CO[C@H][C@@H][C@H]6OC)))OC)))O[C@@H][C@@H]CO))O[C@H][C@@H][C@H]6O))O))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5 |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCC(OC4CCC(OC5CCCO5)CO4)CO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-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 | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H52O20 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCC(OC2CCC(OC3CCCO3)CO2)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBUYDYFOLFVYET-YSGUZRDFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5952380952380952 |
| Logs | -4.998 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.093 |
| Synonyms | cleistanthin e |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC, c1cOCO1, cC(=O)OC, cOC, cO[C@@H](C)OC |
| Compound Name | cleistanthin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 876.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 876.305 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 876.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.978487341935484 |
| Inchi | InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1 |
| Smiles | COC[C@@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC4=C5COC(=O)C5=C(C6=CC(=C(C=C64)OC)OC)C7=CC8=C(C=C7)OCO8)CO)OC)OC |
| Nring | 8.0 |
| 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