[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 5316122
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCCCC2C2CCC3CC(C4CCCCC4)CC(C)C3C2)C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))ccC)cccc6O))c=O)cco6)cccccc6))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CCCOC2C2CCC3OC(C4CCCCC4)CC(O)C3C2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H40O17 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(OC2CCCOC2c2ccc3oc(-c4ccccc4)cc(=O)c3c2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJUUGDYAECNZGU-IHIXZLSHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.568 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.324 |
| Synonyms | 6-coumaroylspinosin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, c/C=C/C(=O)OC, c=O, cO, cOC, coc |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.227 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 768.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.339870200000003 |
| Inchi | InChI=1S/C38H40O17/c1-16-11-24-29(21(42)13-22(52-24)18-5-7-19(40)8-6-18)32(46)28(16)36-37(34(48)30(44)25(14-39)53-36)55-38-35(49)33(47)31(45)26(54-38)15-51-27(43)10-4-17-3-9-20(41)23(12-17)50-2/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1 |
| Smiles | CC1=CC2=C(C(=O)C=C(O2)C3=CC=C(C=C3)O)C(=C1[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Lappula Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all