Pelargonidin 3-sophoroside-7-glucoside
PubChem CID: 44256633
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| Compound Synonyms | Pelargonidin 3-sophoroside-7-glucoside, LMPK12010028 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CC(CC4CCCCC4CC4CCCCC4)C(C4CCCCC4)CC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6))O)))))))))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,5S)-2-[(2S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H41O20+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cc(OC4CCCCO4)ccc3cc2OC2OCCCC2OC2CCCCO2)cc1 |
| Inchi Key | BJOPHLFZGFZTLP-UOVHCIAHSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | pelargonidin-3-sophoroside-7-glucoside, pelargonidine-3-sophorosido-7-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Pelargonidin 3-sophoroside-7-glucoside |
| Exact Mass | 757.219 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 757.219 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 757.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18?,19?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)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 Glinus Lotoides (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Glinus Oppositifolius (Plant) Rel Props:Reference:ISBN:9788172363130