[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 10327953
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| Compound Synonyms | CHEMBL4751819 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CCC(CCC2CCCCC2)CC2CCCCC2)C1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | OC[C@H][C@H]CcccOC))ccc6)OC)))O))))))CO[C@@H]O[C@H]COC=O)/C=C/cccOC))ccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))))CcccOC))ccc6)OC)))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OCC(CCC2CCCCC2)CC2CCCCC2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H50O17 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(OCC(CCc2ccccc2)Cc2ccccc2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJQYRNFQILLTRY-KQMUVIQYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.965 |
| Rotatable Bond Count | 20.0 |
| Logd | 2.367 |
| Synonyms | hazaleanin a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 790.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 790.305 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 790.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.273691542857146 |
| Inchi | InChI=1S/C39H50O17/c1-48-25-11-20(12-26(49-2)33(25)42)7-8-32(41)54-19-31-36(45)37(46)38(47)39(56-31)55-18-24(10-22-15-29(52-5)35(44)30(16-22)53-6)23(17-40)9-21-13-27(50-3)34(43)28(14-21)51-4/h7-8,11-16,23-24,31,36-40,42-47H,9-10,17-19H2,1-6H3/b8-7+/t23-,24-,31-,36-,37+,38-,39-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@H](CO)[C@H](CC2=CC(=C(C(=C2)OC)O)OC)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788185042145