Officinalisnin I
precursor
Showing entry for Officinalisnin I
Identification
- PhytoHub ID
- PHUB000016
- Name
- Officinalisnin I
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 921.084
- Monoisotopic Mass
- 920.498080227
- Chemical Formula
- C45H76O19
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- SORUXVRKWOHYEO-YGNOLRTQSA-N
- InChI Identifier
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
- SMILES
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Officinalisnin I
Calculated Properties
- Solubility (ALOGPS)
- 7.46e-01 g/l
- LogS (ALOGPS)
- -3.09
- LogP (ALOGPS)
- -0.49
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 13
- Polar Surface Area
- 307.37
- Refractivity
- 220.16590000000005
- Polarizability
- 99.43343302549546
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648377595753652
- pKa (strongest acidic)
- 11.557459716650856
- Number of Rings
- 8
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal glycosides
- Direct Parent Name
- Steroidal saponins
- Alternative Parent Names
- ["Acetals", "Alkyl glycosides", "Disaccharides", "Diterpene glycosides", "Diterpenoids", "Fatty acyl glycosides of mono- and disaccharides", "Furostanes and derivatives", "Hemiacetals", "Hydrocarbon derivatives", "Hydroxysteroids", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["furostan", "steroid saponin"]
- Substituent Names
- ["22-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl glycoside", "Disaccharide", "Diterpene glycoside", "Diterpenoid", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Furostane-skeleton", "Glycosyl compound", "Hemiacetal", "Hydrocarbon derivative", "Hydroxysteroid", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steroidal saponin", "Terpene glycoside", "Tetrahydrofuran"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Asparagus | Vegetables, Other vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available