Identification

PhytoHub ID
PHUB000013
Name
Capsicoside A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1423.506
Monoisotopic Mass
1422.651465113
Chemical Formula
C63H106O35
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
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[[email protected]](CC[[email protected]@]1(O)O[[email protected]]2C[[email protected]]3[[email protected]@H]4CC[[email protected]]5C[[email protected]@H](O[[email protected]@H]6O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O[[email protected]@H]7O[[email protected]](CO)[[email protected]](O[[email protected]@H]8O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O[[email protected]@H]9O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]9O)[[email protected]]8O[[email protected]@H]8O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]8O)[[email protected]](O)[[email protected]]7O)[[email protected]]6O)[[email protected]](O)C[[email protected]]5(C)[[email protected]]4CC[[email protected]]3(C)[[email protected]]2[[email protected]@H]1C)CO[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]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
146.82063229859983
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.678622843774449
pKa (strongest acidic)
11.422696678496772
Number of Rings
11
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", "Cyclic alcohols and derivatives", "Diterpene glycosides", "Diterpenoids", "Furostanes and derivatives", "Hemiacetals", "Hydrocarbon derivatives", "Hydroxysteroids", "O-glycosyl compounds", "Oligosaccharides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
["furostan", "steroid saponin"]
Substituent Names
["2-hydroxysteroid", "22-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl glycoside", "Cyclic alcohol", "Diterpene glycoside", "Diterpenoid", "Fatty acyl", "Fatty acyl glycoside", "Furostane-skeleton", "Glycosyl compound", "Hemiacetal", "Hydrocarbon derivative", "Hydroxysteroid", "O-glycosyl compound", "Oligosaccharide", "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

Metabolism

No metabolism information available

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