NP-MRD: Showing NP-Card for Camarinin (NP0070988)

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Record Information

Version

2.0

Created at

2022-04-28 16:23:24 UTC

Updated at

2022-04-28 16:23:24 UTC

NP-MRD ID

NP0070988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camarinin

Description

Camarinin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Camarinin is found in Lantana camara and Lantana camara LINN. . Camarinin was first documented in 2008 (PMID: 18816515). Based on a literature review a small amount of articles have been published on Camarinin (PMID: 20645209) (PMID: 18758109).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218232D          

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M  END

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M  END


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    4.9292   -0.9887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4234   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -0.9420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7699   -0.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2045    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5472   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367   -2.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819   -1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002   -1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943   -1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1696    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3386   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    1.2398    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 13 16  1  6  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 23 29  1  1  0  0  0
 12 30  1  1  0  0  0
  4 31  1  1  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  3 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC(=O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@]6(O)CC[C@]45CO6)[C@]3(C)CC[C@@]12C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O7/c1-20(2)15-26(37)42-25-18-29(3,4)17-22-21-16-23(36)27-32(8,31(21,7)11-13-34(22,25)28(38)39)10-9-24-30(5,6)35(40)14-12-33(24,27)19-41-35/h15-16,22,24-25,27,40H,9-14,17-19H2,1-8H3,(H,38,39)/t22-,24-,25+,27-,31+,32+,33+,34-,35-/m0/s1

> <INCHI_KEY>
JJGBFHBHEWCFPH-VZOHEPHSSA-N

> <FORMULA>
C35H50O7

> <MOLECULAR_WEIGHT>
582.778

> <EXACT_MASS>
582.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.30644908345432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(3-methylbut-2-enoyl)oxy]-3-oxo-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
6.323811894333329

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.684968913902516

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.341896011689561

> <JCHEM_PKA_STRONGEST_BASIC>
-4.248794584472269

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
159.38100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(3-methylbut-2-enoyl)oxy]-3-oxo-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.473   1.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.396   0.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.789  -1.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.260  -1.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.337  -0.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.944   1.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.808  -0.430   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.886   0.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.357   0.621   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.434   1.854   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.750  -0.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.672  -2.028   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.201  -1.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.124  -3.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.653  -2.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.594  -3.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.747  -3.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.180  -3.216   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.463  -1.758   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.170  -0.274   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.115   1.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.618   1.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.222   0.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.888  -1.316   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.469  -1.913   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.525  -2.812   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.807   0.169   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.231   1.151   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.688  -0.013   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.005  -3.531   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.182  -2.714   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.575  -4.130   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.526  -3.466   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.711  -2.532   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.240  -2.350   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.163  -3.583   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.847  -0.935   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.376  -0.753   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.983   0.663   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.299  -1.986   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.345   2.884   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.674   2.314   0.000  0.00  0.00           C+0
CONECT    1    2    6   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   15   31                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   17   30                                             
CONECT   13   12    7   14   16                                             
CONECT   14   13   15                                                       
CONECT   15   14    4                                                       
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   11   21   28                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27   29                                             
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   20                                                       
CONECT   29   23                                                            
CONECT   30   12                                                            
CONECT   31    4   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    3   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₇

Average Mass

582.7780 Da

Monoisotopic Mass

582.35565 Da

IUPAC Name

(1R,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(3-methylbut-2-enoyl)oxy]-3-oxo-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC(=O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@]6(O)CC[C@]45CO6)[C@]3(C)CC[C@@]12C(O)=O

InChI Identifier

InChI=1S/C35H50O7/c1-20(2)15-26(37)42-25-18-29(3,4)17-22-21-16-23(36)27-32(8,31(21,7)11-13-34(22,25)28(38)39)10-9-24-30(5,6)35(40)14-12-33(24,27)19-41-35/h15-16,22,24-25,27,40H,9-14,17-19H2,1-8H3,(H,38,39)/t22-,24-,25+,27-,31+,32+,33+,34-,35-/m0/s1

InChI Key

JJGBFHBHEWCFPH-VZOHEPHSSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lantana camara	LOTUS Database	35616633
Lantana camara LINN.	Plant	KNApSAcK

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
Naphthopyran
Naphthalene
Cyclohexenone
Fatty acid ester
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.97	ALOGPS
logP	6.32	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	159.38 m³·mol⁻¹	ChemAxon
Polarizability	65.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029887

Chemspider ID

76791536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101420571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Begum S, Zehra SQ, Ayub A, Siddiqui BS: A new 28-noroleanane triterpenoid from the aerial parts of Lantana camara Linn. Nat Prod Res. 2010 Aug;24(13):1227-34. doi: 10.1080/14786410903034082. [PubMed:20645209 ]
Begum S, Zehra SQ, Siddiqui BS, Fayyaz S, Ramzan M: Pentacyclic triterpenoids from the aerial parts of Lantana camara and their nematicidal activity. Chem Biodivers. 2008 Sep;5(9):1856-66. doi: 10.1002/cbdv.200890173. [PubMed:18816515 ]
Begum S, Zehra SQ, Siddiqui BS: Two new pentacyclic triterpenoids from Lantana camara LINN. Chem Pharm Bull (Tokyo). 2008 Sep;56(9):1317-20. doi: 10.1248/cpb.56.1317. [PubMed:18758109 ]

Showing NP-Card for Camarinin (NP0070988)

MOL for NP0070988 (Camarinin)

3D MOL for NP0070988 (Camarinin)

3D SDF for NP0070988 (Camarinin)

3D-SDF for NP0070988 (Camarinin)

PDB for NP0070988 (Camarinin)

3D PDB for NP0070988 (Camarinin)

SMILES for NP0070988 (Camarinin)

INCHI for NP0070988 (Camarinin)

Structure for NP0070988 (Camarinin)

3D Structure for NP0070988 (Camarinin)