Kaempferol 3-sambubioside-7-glucoside
PubChem CID: 44258827
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| Compound Synonyms | Kaempferol 3-sambubioside-7-glucoside, LMPK12111755 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]Occoccc6=O))cO)ccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))cccccc6))O))))))))CC[C@@H]6O))O))O[C@@H]OC[C@H]C[C@H]6O))O))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H38O20 |
| Scaffold Graph Node Bond Level | O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | ZLIBDUVXNWMLCR-HKFACWOGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | kaempferol-3-sambubioside-7-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Kaempferol 3-sambubioside-7-glucoside |
| Exact Mass | 742.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.196 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 742.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H38O20/c33-7-16-20(39)23(42)26(45)31(49-16)47-12-5-13(36)18-15(6-12)48-27(10-1-3-11(35)4-2-10)28(22(18)41)51-32-29(24(43)21(40)17(8-34)50-32)52-30-25(44)19(38)14(37)9-46-30/h1-6,14,16-17,19-21,23-26,29-40,42-45H,7-9H2/t14-,16?,17?,19?,20-,21-,23+,24?,25-,26?,29?,30+,31-,32+/m1/s1 |
| Smiles | C1[C@H](C([C@H]([C@@H](O1)OC2[C@@H](OC([C@H](C2O)O)CO)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)C6=CC=C(C=C6)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 Helleborus Niger (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279