Phaseoloside D
precursor
Showing entry for Phaseoloside D
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
- (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acid
- 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[C@@H]1O[C@@H](OC[[email protected]]2O[C@@H](O[C@@H]3[[email protected]](O)[C@@H](O)[[email protected]](O[C@@H]4[C@@H](O)[C@@H](O)CO[[email protected]]4O[C@@H]4[C@@H](O)[[email protected]](O[[email protected]]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([[email protected]]4O)C(O)=O)O[C@@H]3CO)[[email protected]](O[C@@H]3O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]3O)[C@@H](O)[C@@H]2O)[[email protected]](O)[[email protected]](O)[[email protected]]1O
- Structure
Structure for Phaseoloside D
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 as Food Phytochemical
- 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 from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common bean | Pulses and beans | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available