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

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

Metabolism

No metabolism information available

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