Petunidin 3-gentiobioside
PubChem CID: 44256956
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| Compound Synonyms | Petunidin 3-gentiobioside, LMPK12010351 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)OC)))O)))))))))O))))))))CC[C@H]6O))O))O)))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,5S)-2-[[(3R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H33O17+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 |
| Inchi Key | DBJVUXSMCARDEQ-RVYBPKRDSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | petunidin-3-gentiobioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Petunidin 3-gentiobioside |
| Exact Mass | 641.172 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 641.172 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 641.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1/t17?,18?,20-,21+,22?,23?,24?,25?,27-,28-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@H](C(O4)CO[C@H]5C(C([C@@H](C(O5)CO)O)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 Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9788172361150