NP-MRD: Showing NP-Card for Dehydroandrographolide succinate (NP0137234)

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Record Information

Version

2.0

Created at

2022-05-30 16:46:04 UTC

Updated at

2022-05-30 16:46:04 UTC

NP-MRD ID

NP0137234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dehydroandrographolide succinate

Description

Dehydroandrographolide succinate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Dehydroandrographolide succinate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305302218462D          

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M  END

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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(COC(=O)CCC(O)=O)C(CCC2(C)C1CCC(=C)C2C=CC1=CCOC1=O)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)

> <INCHI_KEY>
YTHKMAIVPFVDNU-UHFFFAOYSA-N

> <FORMULA>
C28H36O10

> <MOLECULAR_WEIGHT>
532.586

> <EXACT_MASS>
532.230847359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.45396014713381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1-{[(3-carboxypropanoyl)oxy]methyl}-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethenyl]-decahydronaphthalen-2-yl)oxy]-4-oxobutanoic acid

> <JCHEM_LOGP>
2.907279937666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.345639270814703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.73737498804788

> <JCHEM_PKA_STRONGEST_BASIC>
-6.529012675159145

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
134.77519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1-{[(3-carboxypropanoyl)oxy]methyl}-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethenyl]-hexahydro-2H-naphthalen-2-yl)oxy]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-22         0                                  
HETATM    1  C   UNK     0      -4.065   3.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.538   1.857   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.204   2.627   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.870   1.857   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.463   2.627   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.463   4.167   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.797   1.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.131   2.627   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.464   1.857   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.798   2.627   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.464   0.317   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.054   1.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.581   0.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.591  -1.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.075  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.601  -2.217   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.548   0.677   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.031   0.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.041  -0.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.568  -1.682   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.422  -2.862   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.085  -1.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.611  -3.397   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.622  -4.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.148  -6.024   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.287  -7.300   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.235  -8.514   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.682  -7.987   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.629  -6.448   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.842  -5.500   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.044   2.769   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.518   4.216   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001   4.484   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.508   5.396   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.981   6.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.971   8.023   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.487   7.755   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.444   9.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29                                                            
CONECT   31   12   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
Dehydroandrographolide succinic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₀

Average Mass

532.5860 Da

Monoisotopic Mass

532.23085 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(COC(=O)CCC(O)=O)C(CCC2(C)C1CCC(=C)C2C=CC1=CCOC1=O)OC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)

InChI Key

YTHKMAIVPFVDNU-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Pentacarboxylic acid or derivatives
Fatty acid ester
2-furanone
Fatty acyl
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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

HMDB0250944

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2998492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3769834

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dehydroandrographolide succinate (NP0137234)

MOL for NP0137234 (Dehydroandrographolide succinate)

3D MOL for NP0137234 (Dehydroandrographolide succinate)

3D SDF for NP0137234 (Dehydroandrographolide succinate)

3D-SDF for NP0137234 (Dehydroandrographolide succinate)

PDB for NP0137234 (Dehydroandrographolide succinate)

3D PDB for NP0137234 (Dehydroandrographolide succinate)

SMILES for NP0137234 (Dehydroandrographolide succinate)

INCHI for NP0137234 (Dehydroandrographolide succinate)

Structure for NP0137234 (Dehydroandrographolide succinate)

3D Structure for NP0137234 (Dehydroandrographolide succinate)