Monodemalonylsalviadelphin
PubChem CID: 44256905
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| Compound Synonyms | Monodemalonylsalviadelphin, Delphinidin 3-[6-(caffeoylglucoside)]-5-[6-(malonylglucoside)], LMPK12010300 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | O=C/C=C/cccccc6)O))O)))))))OCCO[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O))O)))))))))O)))O[C@@H]OCCOC=O)CC=O)O))))))[C@H][C@@H]C6O))O))O)))))))))))CC[C@H]6O))O))O |
| Heavy Atom Count | 62.0 |
| 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 | 1520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[[(3S,4S,6S)-6-[3-[(2S,5R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-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 | C39H39O23+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 |
| Inchi Key | BRCDVDQOVIAQRF-DCRFRZNTSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | monodemalonylsalviadelphin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Monodemalonylsalviadelphin |
| Exact Mass | 875.188 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 875.188 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 875.7 |
| 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/C39H38O23/c40-16-8-22-17(23(9-16)59-38-35(54)33(52)32(51)26(61-38)13-57-29(48)11-27(45)46)10-24(37(58-22)15-6-20(43)30(49)21(44)7-15)60-39-36(55)34(53)31(50)25(62-39)12-56-28(47)4-2-14-1-3-18(41)19(42)5-14/h1-10,25-26,31-36,38-39,50-55H,11-13H2,(H6-,40,41,42,43,44,45,46,47,49)/p+1/t25?,26?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O |
| 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 Salvia Splendens (Plant) Rel Props:Reference:ISBN:9788172363093