PhytoHub: Showing entry for Tangutorid E

Tangutorid E

Identification

PhytoHub ID

PHUB002367

Name

Tangutorid E

Systematic Name

(1-(1′,3′,4′,5′-tetrahydroxypent-1′-yl)-9H-pyrido[3,4-b]indol)

Synonyms

Tan E
Tan E/F

CAS Number

Not Available

Average Mass

286.331

Monoisotopic Mass

286.131742448

Chemical Formula

C₁₆H₁₈N₂O₃

IUPAC Name

1-{9H-pyrido[3,4-b]indol-1-yl}pentane-1,3,4-triol

InChI Key

VXZSUVLXDTUJAO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C16H18N2O3/c1-9(19)13(20)8-14(21)16-15-11(6-7-17-16)10-4-2-3-5-12(10)18-15/h2-7,9,13-14,18-21H,8H2,1H3

SMILES

[H]C([H])(C(O)C1=NC=CC2=C1NC1=CC=CC=C21)C([H])(O)C([H])(C)O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.26e+00 g/l
LogS (ALOGPS): -2.36
LogP (ALOGPS): 1.13
Hydrogen Acceptors: 4
Hydrogen Donors: 4
Rotatable Bond Count: 4
Polar Surface Area: 89.37
Refractivity: 78.89329999999998
Polarizability: 30.99679832869183
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 4.807740191927822
pKa (strongest acidic): 12.749947477927961
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Alkaloids
Sub-class: Miscellaneous alkaloids

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Tomato	Vegetables, Fruit vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Tangutorid E		Tangutorid E glucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available			Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Tangutorid E