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
(2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10R,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-3,6b,10,12a,12b,14a-hexamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl 2-(methylamino)benzoate
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 from Online Resources

No spectra information available

Food Sources

NameGroup
OatCereals and cereal products PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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