Monodemalonylmonardaein
PubChem CID: 44256654
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| Compound Synonyms | Monodemalonylmonardaein, CHEBI:168735, LMPK12010049, 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 310.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC=O)CC=O)OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)/C=C/cccccc6))O))))))))))[C@@H]CC6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 59.0 |
| 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 | 1420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H39O20+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 |
| Inchi Key | SVWGZAOFZPHNJL-WGFRBSFMSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | monodemalonylmonardaein |
| 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 | Monodemalonylmonardaein |
| Exact Mass | 827.203 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 827.203 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 827.7 |
| 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/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/p+1/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1 |
| Smiles | C1=CC(=CC=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 |
| 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