NP-MRD: Showing NP-Card for 7beta-hydroxycinobufagin (NP0033966)

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Record Information

Version

2.0

Created at

2021-06-20 17:50:04 UTC

Updated at

2021-06-30 00:04:03 UTC

NP-MRD ID

NP0033966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7beta-hydroxycinobufagin

Provided By

JEOL Database JEOL Logo

Description

7beta-hydroxycinobufagin is found in Syncephalastrum racemosum. 7beta-hydroxycinobufagin was first documented in 2008 (Ma, X. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119503D          

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M  END


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M  END
> <DATABASE_ID>
NP0033966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C3=C([H])OC(=O)C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@@]123

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-13(27)32-22-20(14-4-5-19(30)31-12-14)25(3)9-7-17-21(26(25)23(22)33-26)18(29)11-15-10-16(28)6-8-24(15,17)2/h4-5,12,15-18,20-23,28-29H,6-11H2,1-3H3/t15-,16-,17+,18-,20-,21+,22+,23+,24-,25+,26+/m0/s1

> <INCHI_KEY>
WZXDUFKPIPWSLK-UMVFVKIASA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.551

> <EXACT_MASS>
458.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.164971612537556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4R,5R,6S,7R,10R,11S,14S,16S,18S)-14,18-dihydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.4625752023333334

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296339903940606

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.834432652409934

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3564270291720053

> <JCHEM_POLAR_SURFACE_AREA>
105.59000000000002

> <JCHEM_REFRACTIVITY>
118.34679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5R,6S,7R,10R,11S,14S,16S,18S)-14,18-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 72  0  0  0  0  0  0  0  0999 V2000
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 24 57  1  0
 28 62  1  0
 28 63  1  0
 22 53  1  0
 22 54  1  0
 20 51  1  6
 18 49  1  1
 19 50  1  6
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 33 67  1  1
  5 37  1  6
  6 38  1  6
 26 59  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
  8 39  1  0
  9 40  1  0
 13 41  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.109  -2.003  -1.329  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.110  -1.224  -2.128  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.352  -0.178  -2.712  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.906  -1.858  -2.111  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.863  -1.170  -2.810  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.590  -2.051  -3.007  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.758  -3.444  -3.585  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.610  -4.435  -2.972  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.748  -5.653  -3.507  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.038  -6.028  -4.743  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.174  -7.148  -5.222  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.237  -5.075  -5.308  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.125  -3.810  -4.710  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.263  -1.875  -1.687  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.101  -2.855  -0.558  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.763  -1.984  -2.018  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.661  -1.498  -0.882  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.213  -0.166  -0.217  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.056   0.536  -0.985  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.579   1.788  -0.216  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.036   1.443   1.060  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.731   2.755   0.025  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.887   2.102   0.812  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.996   3.144   1.058  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.788   3.486  -0.201  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.892   4.319   0.139  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.321   2.237  -0.890  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.229   1.198  -1.150  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.420   0.802   0.121  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.358   0.056   1.109  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.064  -0.444  -1.280  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.291  -0.265  -0.557  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.341  -0.032  -1.968  0.00  0.00           C+0
HETATM   34  H   UNK     0      -4.770  -2.087  -0.294  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.246  -2.993  -1.771  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.069  -1.479  -1.340  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.217  -0.828  -3.790  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.030  -1.484  -3.772  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.145  -4.198  -2.059  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.377  -6.415  -3.065  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.545  -3.192  -5.294  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.378  -2.572   0.386  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.219  -3.875  -0.794  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.177  -2.874  -0.359  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.998  -1.380  -2.904  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.027  -3.017  -2.275  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.706  -2.271  -0.104  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.679  -1.443  -1.277  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.784  -0.467   0.752  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.437   0.870  -1.958  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.206   2.308  -0.775  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.694   0.817   0.887  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.078   3.143  -0.939  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.361   3.613   0.599  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.492   1.825   1.800  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.566   4.063   1.477  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.683   2.787   1.836  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.163   4.050  -0.903  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.541   5.098   0.604  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.132   1.798  -0.295  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.792   2.520  -1.840  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.713   0.323  -1.595  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.557   1.594  -1.920  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.802  -0.835   0.653  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.190   0.675   1.455  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.807  -0.268   2.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.502   0.962  -2.349  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   33    6    4   37                                             
CONECT    6   14    5    7   38                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9   39                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13    7   12   41                                                  
CONECT   14    6   15   16   31                                             
CONECT   15   14   42   43   44                                             
CONECT   16   14   17   45   46                                             
CONECT   17   18   16   47   48                                             
CONECT   18   19   17   29   49                                             
CONECT   19   20   18   31   50                                             
CONECT   20   22   19   21   51                                             
CONECT   21   20   52                                                       
CONECT   22   20   23   53   54                                             
CONECT   23   55   24   29   22                                             
CONECT   24   23   25   56   57                                             
CONECT   25   26   27   24   58                                             
CONECT   26   25   59                                                       
CONECT   27   25   28   60   61                                             
CONECT   28   29   27   62   63                                             
CONECT   29   30   28   23   18                                             
CONECT   30   29   64   65   66                                             
CONECT   31   33   32   19   14                                             
CONECT   32   31   33                                                       
CONECT   33    5   31   32   67                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

RDKit          3D

67 72  0  0  0  0  0  0  0  0999 V2000
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   -0.1246   -3.8103   -4.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -1.8748   -1.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1008   -2.8548   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33  5  1  0
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 13 41  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₇

Average Mass

458.5510 Da

Monoisotopic Mass

458.23045 Da

IUPAC Name

(1R,2S,4R,5R,6S,7R,10R,11S,14S,16S,18S)-14,18-dihydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate

Traditional Name

(1R,2S,4R,5R,6S,7R,10R,11S,14S,16S,18S)-14,18-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C3=C([H])OC(=O)C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@@]123

InChI Identifier

InChI=1S/C26H34O7/c1-13(27)32-22-20(14-4-5-19(30)31-12-14)25(3)9-7-17-21(26(25)23(22)33-26)18(29)11-15-10-16(28)6-8-24(15,17)2/h4-5,12,15-18,20-23,28-29H,6-11H2,1-3H3/t15-,16-,17+,18-,20-,21+,22+,23+,24-,25+,26+/m0/s1

InChI Key

WZXDUFKPIPWSLK-UMVFVKIASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Syncephalastrum racemosum	JEOL database	Ma, X. -C., et al, J. Nat. Prod. 71, 1268 (2008)

Chemical Taxonomy

Classification

Not classified

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	1.99	ALOGPS
logP	1.46	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	118.35 m³·mol⁻¹	ChemAxon
Polarizability	49.16 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ma, X. -C., et al. (2008). Ma, X. -C., et al, J. Nat. Prod. 71, 1268 (2008). J. Nat. Prod..

Showing NP-Card for 7beta-hydroxycinobufagin (NP0033966)

MOL for NP0033966 (7beta-hydroxycinobufagin)

3D MOL for NP0033966 (7beta-hydroxycinobufagin)

3D SDF for NP0033966 (7beta-hydroxycinobufagin)

3D-SDF for NP0033966 (7beta-hydroxycinobufagin)

PDB for NP0033966 (7beta-hydroxycinobufagin)

3D PDB for NP0033966 (7beta-hydroxycinobufagin)

SMILES for NP0033966 (7beta-hydroxycinobufagin)

INCHI for NP0033966 (7beta-hydroxycinobufagin)

Structure for NP0033966 (7beta-hydroxycinobufagin)

3D Structure for NP0033966 (7beta-hydroxycinobufagin)