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[[email protected]](CC[[email protected]@]1(O)O[[email protected]]2C[[email protected]]3[[email protected]@H]4CC[[email protected]@H]5C[[email protected]](CC[[email protected]]5(C)[[email protected]]4CC[[email protected]]3(C)[[email protected]]2[[email protected]@H]1C)O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)CO[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O
Structure

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 Precursor

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

No spectra information available

Food Sources

NameGroup
AsparagusVegetables, Other vegetables 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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