3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 101586993
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 350.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | O=CC=Ccccccc6)O))O)))))))OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccccc6)O))O)))))))))O)))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H39O22+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 |
| Inchi Key | GETJVNWBYXAIFC-KMKFZPLVSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | caffeylmalonylcyanin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, cC=CC(=O)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Exact Mass | 859.193 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 859.193 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 859.7 |
| 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 |
| Inchi | InChI=1S/C39H38O22/c40-17-9-23-18(24(10-17)58-38-35(53)33(51)32(50)27(60-38)14-56-30(48)12-28(45)46)11-25(37(57-23)16-3-5-20(42)22(44)8-16)59-39-36(54)34(52)31(49)26(61-39)13-55-29(47)6-2-15-1-4-19(41)21(43)7-15/h1-11,26-27,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Reference:ISBN:9788185042145