Identification

PhytoHub ID
PHUB000160
Name
Avenacin B-2
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1049.214
Monoisotopic Mass
1048.524294976
Chemical Formula
C54H80O20
IUPAC Name
avenacin B-2
InChI Key
RTMPAEPNXWUCGZ-STYRTNSYNA-N
InChI Identifier
InChI=1/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/s2
SMILES
CC1(C)[[email protected]](CC[[email protected]@]2(C)[[email protected]]1CC[[email protected]]1(C)[[email protected]@H]2C[[email protected]]2O[[email protected]]22[[email protected]@H]3C[[email protected]@](C)(C=O)[[email protected]](C[[email protected]]3(C)[[email protected]@H](O)C[[email protected]@]12C)OC(=O)C1=CC=CC=C1)O[[email protected]@H]1OC[[email protected]](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]](O)[[email protected]]1O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.13e-01 g/l
LogS (ALOGPS)
-3.97
LogP (ALOGPS)
1.75
Hydrogen Acceptors
19
Hydrogen Donors
10
Rotatable Bond Count
12
Polar Surface Area
313.58
Refractivity
255.28200000000004
Polarizability
112.91494742248183
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810835766873387
pKa (strongest acidic)
11.873923173185984
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

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