[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 101632067
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 282.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | COcccCCO[C@@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))ccc6O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1OC(OCCC2CCCCC2)CC(OC2CCCCO2)C1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H48O19 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1OC(OCCc2ccccc2)CC(OC2CCCCO2)C1OC1CCCCO1 |
| Inchi Key | QKSDWGRVKWJPQJ-DQTDZZOCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | pedicularioside i |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Exact Mass | 784.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 784.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-20(38)23(13-18)48-3)53-24(32(33)54-34-29(44)27(42)21(39)14-51-34)15-50-25(40)9-6-17-4-7-19(37)22(12-17)47-2/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Pedicularis Longiflora (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729