NP-MRD: Showing NP-Card for Danshenxinkun C (NP0139289)

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Record Information

Version

2.0

Created at

2022-06-29 19:47:37 UTC

Updated at

2022-06-29 19:47:37 UTC

NP-MRD ID

NP0139289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Danshenxinkun C

Description

Danshenxinkun C belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Based on a literature review very few articles have been published on Danshenxinkun C.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.7161    0.1055   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -0.0472   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    0.3973    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.0001    1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    0.2989    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    0.7869    1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.6928    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    0.1022    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165    0.0377    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.5745    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -0.5422   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -1.0336   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -0.9747   -1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -0.3982   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261   -0.3013   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -0.7991   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -1.3280   -2.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.6777   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -1.1227   -2.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -0.8226   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    0.9236   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.2624    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    1.9845    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.2391    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    1.0653    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    0.3008    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.0820    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    1.6653    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711   -0.5896   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -1.4955   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -1.3864   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11  9  1  0
 14  8  1  0
  3  5  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
  7 25  1  0
  6 24  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 13 31  1  0
 12 30  1  0
 11 29  1  0
M  END


  Mrv1652306292221472D          

 19 21  0  0  0  0            999 V2000
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2C=CC3=C(C(=O)C(=O)C(C)=C3O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O3/c1-8-4-3-5-11-10(8)6-7-12-13(11)16(19)15(18)9(2)14(12)17/h3-7,17H,1-2H3

> <INCHI_KEY>
XUULFFYQZPYLEM-UHFFFAOYSA-N

> <FORMULA>
C16H12O3

> <MOLECULAR_WEIGHT>
252.269

> <EXACT_MASS>
252.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.647657140919012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-2,8-dimethyl-3,4-dihydrophenanthrene-3,4-dione

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.351200897

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.793925121217463

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8255371519794865

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
73.9058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,8-dimethylphenanthrene-3,4-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      -4.207  -4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.413   1.127   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.493   1.127   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.493  -4.207   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.033  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂O₃

Average Mass

252.2690 Da

Monoisotopic Mass

252.07864 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C2C=CC3=C(C(=O)C(=O)C(C)=C3O)C2=CC=C1

InChI Identifier

InChI=1S/C16H12O3/c1-8-4-3-5-11-10(8)6-7-12-13(11)16(19)15(18)9(2)14(12)17/h3-7,17H,1-2H3

InChI Key

XUULFFYQZPYLEM-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 phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Hydrophenanthrene
Naphthoquinone
1-naphthol
Naphthalene
Aryl ketone
Quinone
Vinylogous acid
Ketone
Cyclic ketone
Enol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050573

Chemspider ID

4478271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320114

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Danshenxinkun C (NP0139289)

MOL for NP0139289 (Danshenxinkun C)

3D MOL for NP0139289 (Danshenxinkun C)

3D SDF for NP0139289 (Danshenxinkun C)

3D-SDF for NP0139289 (Danshenxinkun C)

PDB for NP0139289 (Danshenxinkun C)

3D PDB for NP0139289 (Danshenxinkun C)

SMILES for NP0139289 (Danshenxinkun C)

INCHI for NP0139289 (Danshenxinkun C)

Structure for NP0139289 (Danshenxinkun C)

3D Structure for NP0139289 (Danshenxinkun C)