NP-MRD: Showing NP-Card for n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid (NP0146272)

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Record Information

Version

2.0

Created at

2022-09-02 01:38:15 UTC

Updated at

2022-09-02 01:38:16 UTC

NP-MRD ID

NP0146272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid

Description

CHEMBL3087824 belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid is found in Phyllidia coelestis. Based on a literature review very few articles have been published on CHEMBL3087824.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -2.8576   -0.5052    1.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.5852    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    0.3918   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -0.4171   -0.3804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6352   -1.3899   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -0.7207   -0.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9909   -1.6234   -2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -0.4115    0.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8953   -0.3534   -0.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -1.3653   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -2.4895    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    0.9554    0.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0066    1.1979    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.9975   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    1.6553   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    0.5879   -1.4388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0351    0.8975   -0.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2238    1.0812    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -0.8745    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2170    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    0.5213    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -1.6056    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -0.0797   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    0.7137    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    1.2471   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -0.5411   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -1.5217    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -2.3467   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -1.8200   -2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -2.5774   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.1319   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -1.1205    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -1.3601   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -2.4783    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.6302    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    2.2885    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.8221    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    1.9248   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    3.0180   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    2.5545   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    1.3194   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.4548   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    1.7663   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.3947    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    2.1158    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  1
 12 18  1  0
 18 17  1  0
 12  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 17  4  1  0
  8  6  1  0
 17 16  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 16 42  1  6
 15 40  1  0
 15 41  1  0
 14 38  1  0
 14 39  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 18 44  1  0
 18 45  1  0
 17 43  1  6
  8 32  1  1
 10 33  1  0
 11 34  1  0
M  END


  Mrv1652309022203382D          

 18 20  0  0  1  0            999 V2000
   -0.3273   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    0.5046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2425    1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    1.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9658    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    1.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930    2.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    3.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5637    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2792    0.2551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  8 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@](C)(C[C@H]13)[C@@H]2N=CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13+,14-,15-,16-/m0/s1

> <INCHI_KEY>
ZMNALZIXBKIMDE-XFHWEBQZSA-N

> <FORMULA>
C16H27NO

> <MOLECULAR_WEIGHT>
249.398

> <EXACT_MASS>
249.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.931431653584234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S,2S,3S,5S,6R,7R)-1,3-dimethyl-5-(propan-2-yl)tricyclo[4.3.1.0^{3,7}]decan-2-yl]carboximidic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
1.2697798606804789

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8162450827972156

> <JCHEM_PKA_STRONGEST_BASIC>
12.951841157925742

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
73.33839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2S,3S,5S,6R,7R)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0^{3,7}]decan-2-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.611  -1.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.814   0.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.237   0.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.407   0.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.453   2.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.931   2.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.803   3.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.427   2.809   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.907   4.272   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.414   4.589   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.893   6.052   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.382   1.645   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.786   3.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.623  -0.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.201  -0.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.367   0.684   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.388   0.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.235   0.454   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   16                                             
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    6   17                                                  
CONECT   17   16    4   18                                                  
CONECT   18   17   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₇NO

Average Mass

249.3980 Da

Monoisotopic Mass

249.20926 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@](C)(C[C@H]13)[C@@H]2N=CO

InChI Identifier

InChI=1S/C16H27NO/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13+,14-,15-,16-/m0/s1

InChI Key

ZMNALZIXBKIMDE-XFHWEBQZSA-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
Phyllidia coelestis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Secondary carboxylic acid amide
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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

31142995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76313606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid (NP0146272)

MOL for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

3D MOL for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

3D SDF for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

3D-SDF for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

PDB for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

3D PDB for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

SMILES for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

INCHI for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

Structure for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)

3D Structure for NP0146272 (n-[(1s,2s,3s,5s,6r,7r)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0³,⁷]decan-2-yl]carboximidic acid)