Identification

PhytoHub ID
PHUB000184
Name
Phaseoloside D
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1381.516
Monoisotopic Mass
1380.656156569
Chemical Formula
C65H104O31
IUPAC Name
phaseoloside D
InChI Key
CVMFAOXHGIFMQV-BVXNWBLKSA-N
InChI Identifier
InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,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+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1
SMILES
C[[email protected]@H]1O[[email protected]@H](OC[[email protected]]2O[[email protected]@H](O[[email protected]@H]3[[email protected]](O)[[email protected]@H](O)[[email protected]](O[[email protected]@H]4[[email protected]@H](O)[[email protected]@H](O)CO[[email protected]]4O[[email protected]@H]4[[email protected]@H](O)[[email protected]](O[[email protected]]5CC[[email protected]@]6(C)[[email protected]@H](CC[[email protected]]7(C)[[email protected]@H]6CC=C6[[email protected]@H]8CC(C)(C)CC[[email protected]]8(C)C=C[[email protected]@]76C)[[email protected]@]5(C)CO)O[[email protected]@H]([[email protected]]4O)C(O)=O)O[[email protected]@H]3CO)[[email protected]](O[[email protected]@H]3O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]3O)[[email protected]@H](O)[[email protected]@H]2O)[[email protected]](O)[[email protected]](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.88e+00 g/l
LogS (ALOGPS)
-2.87
LogP (ALOGPS)
0.39
Hydrogen Acceptors
31
Hydrogen Donors
18
Rotatable Bond Count
17
Polar Surface Area
491.9700000000002
Refractivity
321.63959999999986
Polarizability
143.90605977185194
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6855192304481084
pKa (strongest acidic)
3.3483467634822572
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
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Diterpene glycosides
Alternative Parent Names
["Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Diterpenoids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glucuronides", "O-glycosyl compounds", "Oligosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyrans", "Secondary alcohols", "Steroids and steroid derivatives"]
External Descriptor Annotations
["Triterpenoids (C30)", "diterpene glycoside"]
Substituent Names
["1-o-glucuronide", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Diterpene glycoside", "Diterpenoid", "Glucuronic acid or derivatives", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "O-glucuronide", "O-glycosyl compound", "Oligosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Pyran", "Secondary alcohol", "Steroid"]

Spectra

No spectra information available

Food Sources

NameGroup
Common beanPulses and beans PublicationsShow

Metabolism

No metabolism information available

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