NP-MRD: Showing NP-Card for Soyasapogenol D (NP0137023)

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Record Information

Version

2.0

Created at

2022-05-30 16:39:17 UTC

Updated at

2022-05-30 16:39:17 UTC

NP-MRD ID

NP0137023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Soyasapogenol D

Description

Soyasapogenol D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Soyasapogenol D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Soyasapogenol D has been detected, but not quantified in, pulses. Soyasapogenol D is found in Glycine max, Medicago lupulina, Medicago sativa and Trifolium pratense. This could make soyasapogenol D a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307512D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 05061307512D          

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    3.6981   -5.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -8.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -6.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560   -4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 20  9  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28  4  1  0  0  0  0
 28 13  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31  7  1  0  0  0  0
 31 14  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34  8  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C)(C)CC2=C3CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3

> <INCHI_KEY>
JAQZKPHHLRTVCY-UHFFFAOYSA-N

> <FORMULA>
C31H52O3

> <MOLECULAR_WEIGHT>
472.7428

> <EXACT_MASS>
472.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.77549906643357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.4910272896666665

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270343020158386

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485961749880126

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854424999824188

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
139.68209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.581  -3.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.560  -3.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.904  -8.580   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.902  -8.580   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.558 -13.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.903 -10.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.196 -11.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.571  -7.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.569  -7.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.236  -7.810   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.236 -12.430   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.235 -10.120   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.568  -9.350   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.569 -11.660   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.570  -9.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.237 -10.120   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.237  -5.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.904  -5.500   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.578 -13.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.903  -7.810   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.237  -7.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.902 -11.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.236  -9.350   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.235 -11.660   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.904  -7.040   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.570  -4.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.571  -7.810   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.902 -10.120   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.568 -12.430   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.903  -9.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.570 -10.120   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.105 -15.057   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.099 -12.430   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.238  -7.810   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   34                                                            
CONECT    9   10   20                                                       
CONECT   10    9   23                                                       
CONECT   11   14   22                                                       
CONECT   12   13   24                                                       
CONECT   13   12   28                                                       
CONECT   14   11   31                                                       
CONECT   15   16   27                                                       
CONECT   16   15   30                                                       
CONECT   17   21   26                                                       
CONECT   18   25   26                                                       
CONECT   19   29   32                                                       
CONECT   20    9   21   30                                                  
CONECT   21   17   20   27                                                  
CONECT   22   11   28   29                                                  
CONECT   23   10   28   31                                                  
CONECT   24   12   29   33                                                  
CONECT   25   18   27   34                                                  
CONECT   26    1    2   17   18                                             
CONECT   27    3   15   21   25                                             
CONECT   28    4   13   22   23                                             
CONECT   29    5   19   22   24                                             
CONECT   30    6   16   20   31                                             
CONECT   31    7   14   23   30                                             
CONECT   32   19                                                            
CONECT   33   24                                                            
CONECT   34    8   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
22-Methoxy-13(18)-oleanene-3,24-diol	HMDB
Soyasapogenol m3	HMDB

Chemical Formula

C₃₁H₅₂O₃

Average Mass

472.7428 Da

Monoisotopic Mass

472.39165 Da

IUPAC Name

4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-ol

Traditional Name

4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol

CAS Registry Number

Not Available

SMILES

COC1CC(C)(C)CC2=C3CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC12C

InChI Identifier

InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3

InChI Key

JAQZKPHHLRTVCY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycine max	LOTUS Database	35616633
Medicago lupulina	LOTUS Database	35616633
Medicago sativa	LOTUS Database	35616633
Trifolium pratense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.81	ALOGPS
logP	5.49	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.68 m³·mol⁻¹	ChemAxon
Polarizability	57.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034507

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013004

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17423

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75144764

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Soyasapogenol D (NP0137023)

MOL for NP0137023 (Soyasapogenol D)

3D MOL for NP0137023 (Soyasapogenol D)

3D SDF for NP0137023 (Soyasapogenol D)

3D-SDF for NP0137023 (Soyasapogenol D)

PDB for NP0137023 (Soyasapogenol D)

3D PDB for NP0137023 (Soyasapogenol D)

SMILES for NP0137023 (Soyasapogenol D)

INCHI for NP0137023 (Soyasapogenol D)

Structure for NP0137023 (Soyasapogenol D)

3D Structure for NP0137023 (Soyasapogenol D)