PhytoHub: Showing entry for Nasunin (-cis)

Nasunin (-cis)

Identification

PhytoHub ID

PHUB001908

Name

Nasunin (-cis)

Systematic Name

Not Available

Synonyms

Delphinidin-3-(p-coumaroylrutinoside)-5-glucoside

CAS Number

Not Available

Average Mass

905.787

Monoisotopic Mass

905.234614129

Chemical Formula

C₄₁H₄₅O₂₃

IUPAC Name

3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

InChI Key

KDJOUYPDRNJKNA-UHFFFAOYSA-O

InChI Identifier

InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1

SMILES

CC1OC(OCC2OC(OC3=CC4=C(OC5OC(O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.15e-01 g/l
LogS (ALOGPS): -3.26
LogP (ALOGPS): 1.49
Hydrogen Acceptors: 22
Hydrogen Donors: 14
Rotatable Bond Count: 12
Polar Surface Area: 378.0400000000001
Refractivity: 217.8684
Polarizability: 85.89684431366962
Formal Charge: 1
Physiological Charge: 0
pKa (strongest basic): -3.954307129836016
pKa (strongest acidic): 6.611860091575505
Number of Rings: 7
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Eggplant	Vegetables, Fruit vegetables	Publications	Show

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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Showing entry for Nasunin (-cis)