Salvianin
PubChem CID: 25195385
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| Compound Synonyms | Salvianin, CHEBI:32115, pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside), 3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside, 3-((6-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside, Q27114786, Pelargonidin 3-O-(6-O-caffeoyl-b-D-glucoside) 5-O-(4-O,6-O-dimalonyl-b-D-glucoside), Pelargonidin 3-O-(6-O-caffeoyl-I2-D-glucoside) 5-O-(4-O,6-O-dimalonyl-I2-D-glucoside), 128508-42-9, 3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 373.0 |
| Hydrogen Bond Donor Count | 11.0 |
| 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)OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]COC=O)/C=C/cccccc6)O))O))))))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6OC=O)CC=O)O))))))O))O |
| Heavy Atom Count | 66.0 |
| 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 | 1690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H41O24+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1 |
| Inchi Key | PJBHNEIXNNZROX-QBMVVDGVSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | salvianin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CO, COC(C)=O, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Salvianin |
| Exact Mass | 929.199 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 929.199 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 929.8 |
| 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/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)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 Coccinea (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Salvia Splendens (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145