[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 102316528
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 323.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCcccccc6)O))OC)))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H50O21 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1OCCCC1OC1CCCCO1 |
| Inchi Key | XFAHTHMYMDTOTE-ZRIBVGOASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | scroside c |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Exact Mass | 830.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 830.284 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 830.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)42)9-10-52-35-31(49)33(32(24(15-40)55-35)56-25(43)8-5-16-3-6-18(41)21(12-16)51-2)57-37-34(29(47)27(45)23(14-39)54-37)58-36-30(48)28(46)26(44)22(13-38)53-36/h3-8,11-12,22-24,26-42,44-49H,9-10,13-15H2,1-2H3/b8-5+/t22-,23-,24-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+,37+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O[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)CO)O)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 Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9654780