PhytoHub: Showing entry for Scorzocreticoside I

Scorzocreticoside I

Identification

PhytoHub ID

PHUB001905

Name

Scorzocreticoside I

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

393510-25-3

Average Mass

612.581

Monoisotopic Mass

612.205420459

Chemical Formula

C₂₈H₃₆O₁₅

IUPAC Name

(3S,4R)-2-(hydroxymethyl)oxane-3,4,5-triol; 7-hydroxy-2-(4-methoxyphenyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

InChI Key

HTUYMKDNLBAKCJ-GONVMGGRSA-N

InChI Identifier

InChI=1S/C22H24O10.C6H12O5/c1-29-12-4-2-10(3-5-12)14-8-13(25)18-15(30-14)6-11(24)7-16(18)31-22-21(28)20(27)19(26)17(9-23)32-22;7-1-4-6(10)5(9)3(8)2-11-4/h2-7,14,17,19-24,26-28H,8-9H2,1H3;3-10H,1-2H2/t14?,17?,19-,20+,21?,22-;3?,4?,5-,6-/m11/s1

SMILES

OCC1OCC(O)[C@@H](O)[C@@H]1O.COC1=CC=C(C=C1)C1CC(=O)C2=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C=C(O)C=C2O1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.22e+00 g/l
LogS (ALOGPS): -2.56
LogP (ALOGPS): 0.40
Hydrogen Acceptors: 10
Hydrogen Donors: 5
Rotatable Bond Count: 6
Polar Surface Area: 155.14
Refractivity: 107.9165
Polarizability: 44.77087295223317
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.9810923463048313
pKa (strongest acidic): 7.81190181875162
Number of Rings: 5
Rule of Five: No
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

KNApSAcK: http://kanaya.naist.jp/knapsack_jsp/information.jsp?word=C00046390

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Coumarins and Furanocoumarins
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Common salsify	Vegetables, Root vegetables		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 Scorzocreticoside I