NP-MRD: Showing NP-Card for (2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione (NP0235396)

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Record Information

Version

2.0

Created at

2022-09-06 17:59:38 UTC

Updated at

2022-09-06 17:59:38 UTC

NP-MRD ID

NP0235396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione

Description

23-Nor-6-oxotingenol belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 23-Nor-6-oxotingenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219592D          

 31 35  0  0  1  0            999 V2000
    4.1763   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 O   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  6  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

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    3.1525   -1.1500    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -1.1592   -0.4050 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062219592D          

 31 35  0  0  1  0            999 V2000
    4.1763   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0235396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC(=O)C5=CC(O)=C(O)C=C5[C@]4(C)CC[C@@]23C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O4/c1-15-10-22-24(2,14-21(15)31)6-8-27(5)23-13-18(28)16-11-19(29)20(30)12-17(16)25(23,3)7-9-26(22,27)4/h11-13,15,22,29-30H,6-10,14H2,1-5H3/t15-,22-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
IQNRZHROMSWDFG-YSOQELGXSA-N

> <FORMULA>
C27H34O4

> <MOLECULAR_WEIGHT>
422.565

> <EXACT_MASS>
422.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.663058155062835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aS,6aS,12bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-3,8-dione

> <JCHEM_LOGP>
5.190465583

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.81405058457077

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.895089652133102

> <JCHEM_PKA_STRONGEST_BASIC>
-6.330993358841476

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
121.72249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,12bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.796  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.806   0.151   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.116  -6.517   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.256  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   11   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    4    9   28                                             
CONECT   28   27                                                            
CONECT   29    5   30                                                       
CONECT   30   29    2   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₄

Average Mass

422.5650 Da

Monoisotopic Mass

422.24571 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC(=O)C5=CC(O)=C(O)C=C5[C@]4(C)CC[C@@]23C)CC1=O

InChI Identifier

InChI=1S/C27H34O4/c1-15-10-22-24(2,14-21(15)31)6-8-27(5)23-13-18(28)16-11-19(29)20(30)12-17(16)25(23,3)7-9-26(22,27)4/h11-13,15,22,29-30H,6-10,14H2,1-5H3/t15-,22-,24+,25+,26+,27-/m1/s1

InChI Key

IQNRZHROMSWDFG-YSOQELGXSA-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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

Not Available

Chemspider ID

8940039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10764720

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione (NP0235396)

MOL for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

3D MOL for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

3D SDF for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

3D-SDF for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

PDB for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

3D PDB for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

SMILES for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

INCHI for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

Structure for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)

3D Structure for NP0235396 ((2r,4as,6as,12br,14as,14br)-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione)