Identification

PhytoHub ID
PHUB000013
Name
Capsicoside A
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1423.506
Monoisotopic Mass
1422.651465113
Chemical Formula
C63H106O35
IUPAC Name
capsicoside A
InChI Key
WUSQCDWYDVFLMN-CIHABUNJSA-N
InChI Identifier
InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63-/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](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.59e+01 g/l
LogS (ALOGPS)
-1.95
LogP (ALOGPS)
-1.70
Hydrogen Acceptors
35
Hydrogen Donors
22
Rotatable Bond Count
22
Polar Surface Area
565.0500000000002
Refractivity
318.7673
Polarizability
147.61719451095718
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6786228437744484
pKa (strongest acidic)
11.42269667849677
FreewebChemaxon powered

Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

Back