NP-MRD: Showing NP-Card for (2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid (NP0248101)

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Record Information

Version

2.0

Created at

2022-09-07 10:13:18 UTC

Updated at

2022-09-07 10:13:18 UTC

NP-MRD ID

NP0248101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid

Description

(2Z,6E,8E)-10-[(3Z,3aR,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2Z,6E,8E)-10-[(3Z,3aR,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072212132D          

 34 36  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072212132D          

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 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  1  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C(/C)=C1\C(=O)C[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O4/c1-19(11-9-13-21(3)27(33)34)10-8-12-20(2)26-22(31)18-24-29(6)17-15-25(32)28(4,5)23(29)14-16-30(24,26)7/h8-13,23-24H,14-18H2,1-7H3,(H,33,34)/b11-9+,12-8+,19-10+,21-13-,26-20+/t23-,24+,29-,30+/m0/s1

> <INCHI_KEY>
IIPLLKSCMYHUOP-RHLVZVDWSA-N

> <FORMULA>
C30H40O4

> <MOLECULAR_WEIGHT>
464.646

> <EXACT_MASS>
464.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.15584812650966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E)-10-[(3Z,3aR,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid

> <JCHEM_LOGP>
6.430983686000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.549555891309254

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.946209474091889

> <JCHEM_PKA_STRONGEST_BASIC>
-4.836429803585172

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
141.1965

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E)-10-[(3Z,3aR,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic 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      19.845  -2.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.396  -2.961   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.220  -1.967   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.770  -2.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.594  -1.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.145  -2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.872  -3.531   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.969  -1.021   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.520  -1.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.344  -0.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.622  -2.586   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.141   2.271   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.167  -1.660   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.920  -2.095   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.824  -1.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.745   0.674   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.601   2.175   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.123  -4.477   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.299  -5.471   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.674  -4.998   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   17   31                                             
CONECT   31   30                                                            
CONECT   32    2   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
(2Z,6E,8E)-10-[(3Z,3AR,5ar,9ar,9BR)-3a,6,6,9a-tetramethyl-2,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoate	Generator

Chemical Formula

C₃₀H₄₀O₄

Average Mass

464.6460 Da

Monoisotopic Mass

464.29266 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C(/C)=C1\C(=O)C[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C

InChI Identifier

InChI=1S/C30H40O4/c1-19(11-9-13-21(3)27(33)34)10-8-12-20(2)26-22(31)18-24-29(6)17-15-25(32)28(4,5)23(29)14-16-30(24,26)7/h8-13,23-24H,14-18H2,1-7H3,(H,33,34)/b11-9+,12-8+,19-10+,21-13-,26-20+/t23-,24+,29-,30+/m0/s1

InChI Key

IIPLLKSCMYHUOP-RHLVZVDWSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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

Not Available

Chemspider ID

10470016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163057740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid (NP0248101)

MOL for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

3D MOL for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

3D SDF for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

3D-SDF for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

PDB for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

3D PDB for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

SMILES for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

INCHI for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

Structure for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)

3D Structure for NP0248101 ((2z,4e,6e,8e)-10-[(3z,3ar,5ar,9ar,9br)-3a,6,6,9a-tetramethyl-2,7-dioxo-hexahydro-1h-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid)