NP-MRD: Showing NP-Card for methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate (NP0299988)

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Record Information

Version

2.0

Created at

2022-09-10 12:08:37 UTC

Updated at

2022-09-10 12:08:37 UTC

NP-MRD ID

NP0299988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate

Description

MCULE-1302899651 belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on MCULE-1302899651.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102214082D          

 35 38  0  0  0  0            999 V2000
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1697    3.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3536    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 18 22  1  0  0  0  0
  3 23  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102214082D          

 35 38  0  0  0  0            999 V2000
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=CC=CC1C=CC2CCCC2C1C(=O)C1=CC=CN1)C1OC(CCC1C)C(C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO4/c1-5-21(29-19(2)14-17-26(35-29)20(3)30(33)34-4)9-6-11-23-16-15-22-10-7-12-24(22)27(23)28(32)25-13-8-18-31-25/h6,8-9,11,13,15-16,18-20,22-24,26-27,29,31H,5,7,10,12,14,17H2,1-4H3

> <INCHI_KEY>
HGSNVZBVAOWESL-UHFFFAOYSA-N

> <FORMULA>
C30H41NO4

> <MOLECULAR_WEIGHT>
479.661

> <EXACT_MASS>
479.303558804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.81884298593893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(5-methyl-6-{6-[4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate

> <JCHEM_LOGP>
5.967725290666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.974683599248749

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202520029440659

> <JCHEM_POLAR_SURFACE_AREA>
68.39

> <JCHEM_REFRACTIVITY>
141.9882

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(5-methyl-6-{6-[4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.183   6.066   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.153   7.211   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.923   8.545   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.429   8.224   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.926   5.923   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.260   8.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.593   9.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.926  10.543   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.593   5.923   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.593   4.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.260   2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14    7   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23    3   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   23   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁NO₄

Average Mass

479.6610 Da

Monoisotopic Mass

479.30356 Da

IUPAC Name

methyl 2-(5-methyl-6-{6-[4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate

Traditional Name

methyl 2-(5-methyl-6-{6-[4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate

CAS Registry Number

Not Available

SMILES

CCC(=CC=CC1C=CC2CCCC2C1C(=O)C1=CC=CN1)C1OC(CCC1C)C(C)C(=O)OC

InChI Identifier

InChI=1S/C30H41NO4/c1-5-21(29-19(2)14-17-26(35-29)20(3)30(33)34-4)9-6-11-23-16-15-22-10-7-12-24(22)27(23)28(32)25-13-8-18-31-25/h6,8-9,11,13,15-16,18-20,22-24,26-27,29,31H,5,7,10,12,14,17H2,1-4H3

InChI Key

HGSNVZBVAOWESL-UHFFFAOYSA-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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Oxane
Substituted pyrrole
Pyrrole
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Oxacycle
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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
logP	5.97	ChemAxon
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.39 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	141.99 m³·mol⁻¹	ChemAxon
Polarizability	54.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

2117795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2840881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate (NP0299988)

MOL for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

3D MOL for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

3D SDF for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

3D-SDF for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

PDB for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

3D PDB for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

SMILES for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

INCHI for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

Structure for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)

3D Structure for NP0299988 (methyl 2-(5-methyl-6-{6-[4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]hexa-3,5-dien-3-yl}oxan-2-yl)propanoate)