PhytoHub: Showing entry for Hordatine A

Hordatine A

Identification

PhytoHub ID

PHUB002003

Name

Hordatine A

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

7073-64-5

Average Mass

550.664

Monoisotopic Mass

550.301601736

Chemical Formula

C₂₈H₃₈N₈O₄

IUPAC Name

(2S,3S)-N-(4-carbamimidamidobutyl)-5-[(1E)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide

InChI Key

KVYNYRIOAYQBFK-AIIPJEMGSA-N

InChI Identifier

InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1

SMILES

NC(=N)NCCCCNC(=O)\C=C\C1=CC2=C(O[C@@H]([C@H]2C(=O)NCCCCNC(N)=N)C2=CC=C(O)C=C2)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.32e-02 g/l
LogS (ALOGPS): -4.11
LogP (ALOGPS): 1.23
Hydrogen Acceptors: 10
Hydrogen Donors: 9
Rotatable Bond Count: 14
Polar Surface Area: 211.46
Refractivity: 174.96889999999996
Polarizability: 61.97040221351786
Formal Charge: 0
Physiological Charge: 2
pKa (strongest basic): 12.42612499622819
pKa (strongest acidic): 9.466803229188852
Number of Rings: 3
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: Miscellaneous polyphenols
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Beer	Beverages, Alcoholic	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 Hordatine A