NP-MRD: Showing NP-Card for Epidanshenspiroketallactone (NP0140532)

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Record Information

Version

2.0

Created at

2022-06-29 21:38:57 UTC

Updated at

2022-06-29 21:38:58 UTC

NP-MRD ID

NP0140532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epidanshenspiroketallactone

Description

Epidanshenspiroketallactone belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Epidanshenspiroketallactone is found in Salvia glutinosa and Salvia miltiorrhiza. Based on a literature review very few articles have been published on Epidanshenspiroketallactone.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -4.6046    1.4811   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582    0.2429    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -0.8843    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -2.0325    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -2.0707    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.9579    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -1.0022    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.0946   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    1.2422   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    1.3130   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.1998    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.2637   -0.2111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6181    0.6925    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.2688    0.0794 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8062    1.4465   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492   -0.5578   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -0.1750   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -1.5681    0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728   -2.0775    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -3.2404    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    1.9005   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    2.2179    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805    1.1992   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203   -0.8916    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -2.9495    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -2.9623    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.0880   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    2.2264   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    1.7024    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    0.5559    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -0.2997    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628    1.8892    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    1.0367   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    2.1678   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.3991   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -1.6331   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 16 17  1  0
 12 17  1  6
 12 13  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 13 14  1  0
  6  7  1  0
  8 12  1  0
  6 11  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 14 31  1  1
 16 35  1  0
 16 36  1  0
 13 29  1  0
 13 30  1  0
  9 27  1  0
 10 28  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
M  END


  Mrv1652306292223382D          

 20 23  0  0  1  0            999 V2000
    5.7540    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3435   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    0.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8952    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 18  1  6  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CO[C@]2(C1)OC(=O)C1=C2C=CC2=C(C)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17+/m0/s1

> <INCHI_KEY>
DNLNYCCHXAULQA-DYZYQPBXSA-N

> <FORMULA>
C17H16O3

> <MOLECULAR_WEIGHT>
268.312

> <EXACT_MASS>
268.109944375

> <ALOGPS_LOGP>
3.46

> <ALOGPS_LOGS>
-5.36

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

$$$$

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      10.741   0.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.227   0.528   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.108  -0.529   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.756   0.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.404   0.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.285  -0.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.809   0.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.690  -0.728   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.214  -0.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.142   1.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.977   2.268   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.453   1.828   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.572   2.885   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.048   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.621   3.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.945  -1.503   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.207  -2.854   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.472  -1.305   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.040   1.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.567   1.920   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18   19                                             
CONECT    5    4    6   14                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5                                                       
CONECT   15   11                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    4                                                       
CONECT   19    4   20                                                       
CONECT   20   19    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆O₃

Average Mass

268.3120 Da

Monoisotopic Mass

268.10994 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CO[C@]2(C1)OC(=O)C1=C2C=CC2=C(C)C=CC=C12

InChI Identifier

InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17+/m0/s1

InChI Key

DNLNYCCHXAULQA-DYZYQPBXSA-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
Salvia glutinosa	LOTUS Database	35616633
Salvia miltiorrhiza	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Benzofuranone
Naphthalene
Isobenzofuranone
Phthalide
Isocoumaran
Ketal
Benzenoid
Oxolane
Lactone
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

57257105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004791

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epidanshenspiroketallactone (NP0140532)

MOL for NP0140532 (Epidanshenspiroketallactone)

3D MOL for NP0140532 (Epidanshenspiroketallactone)

3D SDF for NP0140532 (Epidanshenspiroketallactone)

3D-SDF for NP0140532 (Epidanshenspiroketallactone)

PDB for NP0140532 (Epidanshenspiroketallactone)

3D PDB for NP0140532 (Epidanshenspiroketallactone)

SMILES for NP0140532 (Epidanshenspiroketallactone)

INCHI for NP0140532 (Epidanshenspiroketallactone)

Structure for NP0140532 (Epidanshenspiroketallactone)

3D Structure for NP0140532 (Epidanshenspiroketallactone)