3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5-[(Z)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid
PubChem CID: 101718163
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC1CCC(CC2CCCCC2)CC1)CCCC1CCCCC1CC(C)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OCCC=O)O)))CC=O)OC/C=CcccO)ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C)))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))OC |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCOC1OCCCC1OC(O)CCC1CCCCC1)OCCCC1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5-[(Z)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H48O20 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCOC1OCCC(=O)OCC=Cc1ccc(OC2CCCCO2)cc1 |
| Inchi Key | PQBVRHUINJXVQC-LKCUEOFISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | barbatoside b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, CO[C@@H](C)OC, c/C=C/C(=O)OC, c/C=CC, cO, cOC, cO[C@@H](C)OC |
| Compound Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5-[(Z)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid |
| Exact Mass | 824.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 824.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H48O20/c1-38(15-26(42)43,58-37-35(32(49)30(47)25(18-40)55-37)56-27(44)11-8-19-6-9-21(51-2)10-7-19)16-28(45)53-12-4-5-20-13-22(41)34(23(14-20)52-3)57-36-33(50)31(48)29(46)24(17-39)54-36/h4-11,13-14,24-25,29-33,35-37,39-41,46-50H,12,15-18H2,1-3H3,(H,42,43)/b5-4-,11-8+/t24-,25-,29-,30-,31+,32+,33-,35-,36+,37+,38?/m1/s1 |
| Smiles | CC(CC(=O)O)(CC(=O)OC/C=C\C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Barbatus (Plant) Rel Props:Reference:ISBN:9788172360481