NP-MRD: Showing NP-Card for (2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid (NP0255033)

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Record Information

Version

2.0

Created at

2022-09-07 19:22:51 UTC

Updated at

2022-09-07 19:22:51 UTC

NP-MRD ID

NP0255033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid

Description

Pistacigerrimone F belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid is found in Pistacia integerrima. Based on a literature review very few articles have been published on Pistacigerrimone F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221222D          

 35 39  0  0  1  0            999 V2000
    7.2165    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    5.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 33  1  0  0  0  0
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 33 35  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072221222D          

 35 39  0  0  1  0            999 V2000
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 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 14 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  1  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(=O)\C=C(/C)C(O)=O)C1=CC[C@@]2(C)C3=CC[C@@H]4[C@]5(C[C@@]35C(=O)C[C@]12C)C=CC(=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O5/c1-17(13-19(31)14-18(2)25(34)35)20-9-11-27(5)22-8-7-21-26(3,4)23(32)10-12-29(21)16-30(22,29)24(33)15-28(20,27)6/h8-10,12,14,17,21H,7,11,13,15-16H2,1-6H3,(H,34,35)/b18-14+/t17-,21+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
QNLJNCYUEQRJMP-IAYFMSBHSA-N

> <FORMULA>
C30H36O5

> <MOLECULAR_WEIGHT>
476.613

> <EXACT_MASS>
476.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.154340863742945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-2-methyl-4-oxo-6-[(1S,3S,8R,12R,16R)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid

> <JCHEM_LOGP>
5.002791270666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.848437121246739

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176377629623993

> <JCHEM_POLAR_SURFACE_AREA>
88.51

> <JCHEM_REFRACTIVITY>
137.03269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-2-methyl-4-oxo-6-[(1S,3S,8R,12R,16R)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      13.471  10.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.945  10.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.000   9.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.580   7.972   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.106   7.762   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.230   6.248   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.365  12.041   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.839  12.252   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.310  13.257   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   31                                             
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   17   26   27                                             
CONECT   26   25   27                                                       
CONECT   27   26   14   25   28                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    9   12   32                                             
CONECT   32   31                                                            
CONECT   33    2   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₅

Average Mass

476.6130 Da

Monoisotopic Mass

476.25627 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)\C=C(/C)C(O)=O)C1=CC[C@@]2(C)C3=CC[C@@H]4[C@]5(C[C@@]35C(=O)C[C@]12C)C=CC(=O)C4(C)C

InChI Identifier

InChI=1S/C30H36O5/c1-17(13-19(31)14-18(2)25(34)35)20-9-11-27(5)22-8-7-21-26(3,4)23(32)10-12-29(21)16-30(22,29)24(33)15-28(20,27)6/h8-10,12,14,17,21H,7,11,13,15-16H2,1-6H3,(H,34,35)/b18-14+/t17-,21+,27+,28-,29-,30+/m1/s1

InChI Key

QNLJNCYUEQRJMP-IAYFMSBHSA-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
Pistacia integerrima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid acid
3-oxo-5-alpha-steroid
Oxosteroid
11-oxosteroid
3-oxosteroid
3-oxo-delta-1-steroid
Delta-1-steroid
Medium-chain keto acid
Cyclohexenone
Fatty acyl
Unsaturated fatty acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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

C00058683

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

101662535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid (NP0255033)

MOL for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

3D MOL for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

3D SDF for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

3D-SDF for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

PDB for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

3D PDB for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

SMILES for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

INCHI for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

Structure for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)

3D Structure for NP0255033 ((2e,6r)-2-methyl-4-oxo-6-[(1s,3s,8r,12r,16r)-7,7,12,16-tetramethyl-6,18-dioxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadeca-4,10,14-trien-15-yl]hept-2-enoic acid)