PhytoHub: Showing entry for 13-Hydroxylupanine

13-Hydroxylupanine

Identification

PhytoHub ID

PHUB001464

Name

13-Hydroxylupanine

Systematic Name

Not Available

Synonyms

13-Hydroxylupinine

CAS Number

15358-48-2

Average Mass

264.369

Monoisotopic Mass

264.183778021

Chemical Formula

C₁₅H₂₄N₂O₂

IUPAC Name

(1R,2R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one

InChI Key

JVYKIBAJVKEZSQ-RKQHYHRCSA-N

InChI Identifier

InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1

SMILES

O[C@H]1CCN2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.52e+00 g/l
LogS (ALOGPS): -1.44
LogP (ALOGPS): 0.96
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 0
Polar Surface Area: 43.78
Refractivity: 73.0308
Polarizability: 29.496943311503617
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 9.234808806424702
pKa (strongest acidic): 15.16945581161129
Number of Rings: 4
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: CHEBI:18328

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
	White lupin beans	Pulses and beans	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 13-Hydroxylupanine