Avenacin A-1
precursor
Showing entry for Avenacin A-1
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
External Links
- ChEBI
- 27408
- PubChem
- 441907
- MetaboLights
- MTBLC27408
Taxonomy as Precursor
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Oat | Cereals and cereal products | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No inter-individual variations available