Identification

PhytoHub ID
PHUB000159
Name
Avenacin A-1
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1094.255
Monoisotopic Mass
1093.545758697
Chemical Formula
C55H83NO21
IUPAC Name
avenacin A-1
InChI Key
SYXUBXTYGFJFEH-RJSXSPONNA-N
InChI Identifier
InChI=1/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/s2
SMILES
CNC1=CC=CC=C1C(=O)O[[email protected]]1C[[email protected]]2(C)[[email protected]@H](O)C[[email protected]]3(C)[[email protected]@]4(O[[email protected]@H]4C[[email protected]@H]4[[email protected]@]5(C)CC[[email protected]](O[[email protected]@H]6OC[[email protected]](O[[email protected]@H]7O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]7O)[[email protected]](O)[[email protected]]6O[[email protected]@H]6O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]6O)[[email protected]@](C)(CO)[[email protected]@H]5CC[[email protected]@]34C)[[email protected]@H]2C[[email protected]@]1(C)C=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.14e-01 g/l
LogS (ALOGPS)
-3.54
LogP (ALOGPS)
1.30
Hydrogen Acceptors
21
Hydrogen Donors
12
Rotatable Bond Count
14
Polar Surface Area
345.84000000000003
Refractivity
267.2505
Polarizability
117.39313757555979
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
2.131699965973757
pKa (strongest acidic)
11.87477210832018
Number of Rings
10
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
OatCereals and cereal products PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

Back