Bisdemalonylsalviadelphin
PubChem CID: 44256903
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| Compound Synonyms | Bisdemalonylsalviadelphin, SCHEMBL8819534, CHEBI:168434, LMPK12010298, [(3R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 327.0 |
| 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 | OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)/C=C/cccccc6)O))O))))))))))[C@@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| 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 | 1300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H37O20+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 |
| Inchi Key | ZTJRGVZWJAJAER-HETJYONBSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | bisdemalonylsalviadelphin |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Bisdemalonylsalviadelphin |
| Exact Mass | 789.188 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 789.188 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 789.7 |
| 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/C36H36O20/c37-11-24-28(45)30(47)32(49)35(55-24)53-22-9-15(38)8-21-16(22)10-23(34(52-21)14-6-19(41)27(44)20(42)7-14)54-36-33(50)31(48)29(46)25(56-36)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/p+1/t24?,25?,28-,29+,30+,31?,32?,33?,35-,36-/m1/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)CO)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