NP-MRD: Showing NP-Card for New compound 9 (NP0140538)

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Record Information

Version

2.0

Created at

2022-06-29 21:39:14 UTC

Updated at

2022-06-29 21:39:14 UTC

NP-MRD ID

NP0140538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

New compound 9

Description

Based on a literature review very few articles have been published on New compound 9.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223392D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223392D          

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  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 16 35  1  6  0  0  0
  4 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](O)C(=C)[C@@H](C[C@H]1[C@@H](CC(=C)C2=O)C1(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O8/c1-16-13-22-23(30(22,6)7)14-24(37-19(4)32)18(3)26(34)25-27(38-29(36)21-11-9-8-10-12-21)17(2)15-31(25,28(16)35)39-20(5)33/h8-12,17,22-27,34H,1,3,13-15H2,2,4-7H3/t17-,22+,23-,24+,25-,26-,27-,31+/m0/s1

> <INCHI_KEY>
MQOUXVHUWGSOIT-ZQMMQISASA-N

> <FORMULA>
C31H38O8

> <MOLECULAR_WEIGHT>
538.637

> <EXACT_MASS>
538.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.29024388262753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,7S,9R,11R,12S,13S,14S)-1,9-bis(acetyloxy)-11-hydroxy-6,6,14-trimethyl-3,10-dimethylidene-2-oxotricyclo[10.3.0.0^{5,7}]pentadecan-13-yl benzoate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.536816362333331

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10684232087926

> <JCHEM_PKA_STRONGEST_BASIC>
-3.189467168847411

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
141.9105

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,7S,9R,11R,12S,13S,14S)-1,9-bis(acetyloxy)-11-hydroxy-6,6,14-trimethyl-3,10-dimethylidene-2-oxotricyclo[10.3.0.0^{5,7}]pentadecan-13-yl benzoate

> <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      14.579   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.039   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.134   3.556   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.134   1.064   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.610  -0.401   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.116  -0.721   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.147   0.424   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.592  -2.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.099  -2.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.574  -3.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.544  -5.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.038  -4.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.562  -3.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.248   0.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.772  -0.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.677  -2.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.232  -0.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.756   0.635   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.740   3.193   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.740   1.427   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.327  -2.076   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.953  -3.483   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.485  -3.644   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.048  -4.728   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.709   0.682   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.830   4.612   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.237   5.238   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.398   6.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.483   4.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29   36                                             
CONECT    5    4    6   16                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17   35                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   21   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    4   30                                                  
CONECT   30   29                                                            
CONECT   31   19   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   16                                                            
CONECT   36    4   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₈

Average Mass

538.6370 Da

Monoisotopic Mass

538.25667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](O)C(=C)[C@@H](C[C@H]1[C@@H](CC(=C)C2=O)C1(C)C)OC(C)=O

InChI Identifier

InChI=1S/C31H38O8/c1-16-13-22-23(30(22,6)7)14-24(37-19(4)32)18(3)26(34)25-27(38-29(36)21-11-9-8-10-12-21)17(2)15-31(25,28(16)35)39-20(5)33/h8-12,17,22-27,34H,1,3,13-15H2,2,4-7H3/t17-,22+,23-,24+,25-,26-,27-,31+/m0/s1

InChI Key

MQOUXVHUWGSOIT-ZQMMQISASA-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

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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162639179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for New compound 9 (NP0140538)

MOL for NP0140538 (New compound 9)

3D MOL for NP0140538 (New compound 9)

3D SDF for NP0140538 (New compound 9)

3D-SDF for NP0140538 (New compound 9)

PDB for NP0140538 (New compound 9)

3D PDB for NP0140538 (New compound 9)

SMILES for NP0140538 (New compound 9)

INCHI for NP0140538 (New compound 9)

Structure for NP0140538 (New compound 9)

3D Structure for NP0140538 (New compound 9)