Cleistanthin D
PubChem CID: 86583368
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| Compound Synonyms | Cleistanthin D, CHEBI:84409, 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-xylofuranoside, 9-(1,3-benzodioxol-5-yl)-4-((2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl)oxy-6,7-dimethoxy-3H-benzo(f)(2)benzofuran-1-one, 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-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-xylofuranoside, Q27157738 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CC3CCCC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COC[C@H]O[C@H][C@@H][C@H]5OC)))OC)))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCCO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H30O11 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKNYFHSUBJVWQX-YXPSQANSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4137931034482758 |
| Logs | -5.954 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.007 |
| Synonyms | cleistanthin d |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cC(=O)OC, cOC, cO[C@@H](C)OC |
| Compound Name | Cleistanthin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 554.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.185197600000002 |
| Inchi | InChI=1S/C29H30O11/c1-31-12-22-26(34-4)27(35-5)29(39-22)40-25-16-10-20(33-3)19(32-2)9-15(16)23(24-17(25)11-36-28(24)30)14-6-7-18-21(8-14)38-13-37-18/h6-10,22,26-27,29H,11-13H2,1-5H3/t22-,26+,27-,29+/m1/s1 |
| Smiles | COC[C@@H]1[C@@H]([C@H]([C@@H](O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC)OC |
| Nring | 6.0 |
| 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 Cleistanthus Collinus (Plant) Rel Props:Source_db:cmaup_ingredients