precursor

Showing entry for Kaempferol 3-O-rutinoside

Identification

PhytoHub ID
PHUB000686
Name
Kaempferol 3-O-rutinoside
Systematic Name
Not Available
Synonyms
  • Kaempferol 3-O-rhamnosyl-glucoside
  • Nicotiflorine
CAS Number
Not Available
Average Mass
594.522
Monoisotopic Mass
594.158470266
Chemical Formula
C27H30O15
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
RTATXGUCZHCSNG-QHWHWDPRSA-N
InChI Identifier
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.07e+00 g/l
LogS (ALOGPS)
-2.29
LogP (ALOGPS)
0.07
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
6
Polar Surface Area
245.28999999999996
Refractivity
138.1642
Polarizability
56.55983586888965
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6486860437883792
pKa (strongest acidic)
6.372347889256069
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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