NP-MRD: Showing NP-Card for 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone (NP0045547)

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Record Information

Version

2.0

Created at

2022-03-17 19:25:33 UTC

Updated at

2022-03-17 19:25:33 UTC

NP-MRD ID

NP0045547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212142D          

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M  END


  Mrv0541 02241212142D          

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M  END
> <DATABASE_ID>
NP0045547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18?,19?,20?,21?,22+,24-,25-,26+,27+,28+,29-,30+,31+,32-,34+,35+/m0/s1

> <INCHI_KEY>
NLNNWFCVCWSYSK-FHMJNPSMSA-N

> <FORMULA>
C35H58O10

> <MOLECULAR_WEIGHT>
638.829

> <EXACT_MASS>
638.402998076

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
70.66186929756215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.761138177333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.065420806615371

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191839949675252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836963000886

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
165.80980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.185  -2.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.519  -3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.519  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.185  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.851  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.851  -3.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.518  -2.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.518  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.184  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.184  -3.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.184   0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.518  -0.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.850  -2.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.850  -0.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.386  -0.239   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.386  -2.731   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.480  -1.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.228   1.329   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.759   1.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.677   0.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.209   0.244   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.518  -6.875   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -11.852  -5.335   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -11.852  -2.255   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.920  -1.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.964   0.927   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.664   2.414   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.399   2.736   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.114  -1.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.835   1.651   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.646  -0.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.644  -1.939   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.019  -2.248   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -7.910  -6.104   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      -1.283  -3.634   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.283  -5.174   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.051  -5.944   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.385  -5.174   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.385  -3.634   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.051  -2.864   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.051  -1.324   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.718  -2.864   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.616  -5.944   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.051  -7.484   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.718  -5.944   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.616  -7.484   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   34                                             
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14                                                  
CONECT   14   11   13   15   26                                             
CONECT   15   14   19   17                                                  
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18   19   20   28                                                  
CONECT   19   15   18   27                                                  
CONECT   20   18   21   41                                                  
CONECT   21   20   29   30                                                  
CONECT   22    8                                                            
CONECT   23    3                                                            
CONECT   24    2                                                            
CONECT   25    6                                                            
CONECT   26   14                                                            
CONECT   27   19                                                            
CONECT   28   18                                                            
CONECT   29   21   31   32   33                                             
CONECT   30   21                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   29                                                            
CONECT   34    5                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   20   40                                                       
CONECT   42   39                                                            
CONECT   43   36   46                                                       
CONECT   44   37                                                            
CONECT   45   38                                                            
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
23-O-b-D-Glucopyranosyl-2-epi-25-methyldolichosterone	Generator
23-O-Β-D-glucopyranosyl-2-epi-25-methyldolichosterone	Generator

Chemical Formula

C₃₅H₅₈O₁₀

Average Mass

638.8290 Da

Monoisotopic Mass

638.40300 Da

IUPAC Name

(2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C(C)(C)C

InChI Identifier

InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18?,19?,20?,21?,22+,24-,25-,26+,27+,28+,29-,30+,31+,32-,34+,35+/m0/s1

InChI Key

NLNNWFCVCWSYSK-FHMJNPSMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Phaseolus vulgaris	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	1	ALOGPS
logP	1.76	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.81 m³·mol⁻¹	ChemAxon
Polarizability	70.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001423

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone (NP0045547)

MOL for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D MOL for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D SDF for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D-SDF for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

PDB for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D PDB for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

SMILES for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

INCHI for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

Structure for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)

3D Structure for NP0045547 (23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone)