Identification

PhytoHub ID
PHUB000016
Name
Officinalisnin I
Synonyms
Not Available
CAS Number
Not Available
Average Mass
921.084
Monoisotopic Mass
920.498080227
Chemical Formula
C45H76O19
IUPAC Name
officinalisnin I
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

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
220.16590000000002
Polarizability
98.64207049634103
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6483775957536517
pKa (strongest acidic)
11.557459716650854
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
AsparagusVegetables, Other vegetables PublicationsShow

Metabolism

No metabolism information available

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