Identification

PhytoHub ID
PHUB000026
Name
Amarogentin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
586.546
Monoisotopic Mass
586.168641026
Chemical Formula
C29H30O13
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate
InChI Key
DBOVHQOUSDWAPQ-WTONXPSSSA-N
InChI Identifier
InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
SMILES
[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=C(C=C(O)C=C1O)C1=CC=CC(O)=C1)[C@@H]2C=C
Structure

Calculated Properties

Solubility (ALOGPS)
3.94e-01 g/l
LogS (ALOGPS)
-3.17
LogP (ALOGPS)
1.89
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
8
Polar Surface Area
201.67
Refractivity
142.34890000000001
Polarizability
57.055522304031946
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981085408876641
pKa (strongest acidic)
8.439058411570242
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
GentianBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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