NP-MRD: Showing NP-Card for Isojasminin (NP0140337)

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Record Information

Version

2.0

Created at

2022-06-29 21:26:49 UTC

Updated at

2022-06-29 21:26:49 UTC

NP-MRD ID

NP0140337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isojasminin

Description

(16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]Nonadec-1(19)-ene-2,13-dione belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on (16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0⁶,¹⁰]Nonadec-1(19)-ene-2,13-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223262D          

 38 41  0  0  1  0            999 V2000
   -0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  4 20  1  0  0  0  0
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 26 35  1  6  0  0  0
 15 36  1  0  0  0  0
 14 37  1  0  0  0  0
 11 38  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306292223262D          

 38 41  0  0  1  0            999 V2000
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   -2.4454   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -3.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -2.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 28 33  1  6  0  0  0
 27 34  1  1  0  0  0
 26 35  1  6  0  0  0
 15 36  1  0  0  0  0
 14 37  1  0  0  0  0
 11 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C1CC(=O)OCC1C(C)CCC1(O)C(C)COC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O12/c1-4-14-15-7-19(28)34-11-17-12(2)5-6-26(17,33)13(3)9-35-23(32)16(15)10-36-24(14)38-25-22(31)21(30)20(29)18(8-27)37-25/h4,10,12-13,15,17-18,20-22,24-25,27,29-31,33H,5-9,11H2,1-3H3/b14-4-/t12?,13?,15?,17?,18-,20-,21+,22-,24?,25+,26?/m1/s1

> <INCHI_KEY>
QYCPHIAOHWROAF-OBUKHQHGSA-N

> <FORMULA>
C26H38O12

> <MOLECULAR_WEIGHT>
542.578

> <EXACT_MASS>
542.236326664

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.4707609332072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0^{6,10}]nonadec-1(19)-ene-2,13-dione

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.3916289550000018

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.162189667653976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.202262548812518

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
129.35449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,12,18-trioxatricyclo[13.4.0.0^{6,10}]nonadec-1(19)-ene-2,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.564   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.809   1.488   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.747   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.081  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851  -2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.316  -1.628   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.221  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.316  -4.120   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.851  -3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081  -4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.747  -5.747   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.207  -5.747   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.785  -6.066   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.104  -3.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.564  -3.644   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.897  -1.334   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.231  -2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.231  -3.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.565  -4.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.898  -3.644   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.898  -2.104   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.565  -1.334   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.232  -1.334   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.566  -2.104   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.232  -4.414   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.565  -5.954   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.170  -6.066   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.403  -5.081   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.792  -0.163   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15   37                                             
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    4   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35   26                                                            
CONECT   36   15                                                            
CONECT   37   14                                                            
CONECT   38   11                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₁₂

Average Mass

542.5780 Da

Monoisotopic Mass

542.23633 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C1/C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C1CC(=O)OCC1C(C)CCC1(O)C(C)COC2=O

InChI Identifier

InChI=1S/C26H38O12/c1-4-14-15-7-19(28)34-11-17-12(2)5-6-26(17,33)13(3)9-35-23(32)16(15)10-36-24(14)38-25-22(31)21(30)20(29)18(8-27)37-25/h4,10,12-13,15,17-18,20-22,24-25,27,29-31,33H,5-9,11H2,1-3H3/b14-4-/t12?,13?,15?,17?,18-,20-,21+,22-,24?,25+,26?/m1/s1

InChI Key

QYCPHIAOHWROAF-OBUKHQHGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

101607413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isojasminin (NP0140337)

MOL for NP0140337 (Isojasminin)

3D MOL for NP0140337 (Isojasminin)

3D SDF for NP0140337 (Isojasminin)

3D-SDF for NP0140337 (Isojasminin)

PDB for NP0140337 (Isojasminin)

3D PDB for NP0140337 (Isojasminin)

SMILES for NP0140337 (Isojasminin)

INCHI for NP0140337 (Isojasminin)

Structure for NP0140337 (Isojasminin)

3D Structure for NP0140337 (Isojasminin)