NP-MRD: Showing NP-Card for artocarmitin B (NP0037048)

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Record Information

Version

2.0

Created at

2021-06-20 20:03:52 UTC

Updated at

2021-06-30 00:09:02 UTC

NP-MRD ID

NP0037048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

artocarmitin B

Provided By

JEOL Database JEOL Logo

Description

4'-Trans-Feruloylartocarmitin A belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. artocarmitin B is found in Artocarpus heterophyllus and Hypericum geminiflorum. artocarmitin B was first documented in 2012 (Nguyen, N. T., et al.). Based on a literature review very few articles have been published on 4'-Trans-Feruloylartocarmitin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122033D          

 66 68  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0037048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C([H])C([H])=C(O[H])C(=C2O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O8/c1-19(18-38-29(35)16-8-21-7-14-27(34)28(17-21)37-2)3-11-23-26(33)15-12-24(30(23)36)25(32)13-6-20-4-9-22(31)10-5-20/h3-10,12-17,31,33-34,36H,11,18H2,1-2H3/b13-6+,16-8+,19-3+

> <INCHI_KEY>
OZHIKCIPCFAOPM-LAEAHUGCSA-N

> <FORMULA>
C30H28O8

> <MOLECULAR_WEIGHT>
516.546

> <EXACT_MASS>
516.178417862

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.5359848729595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-{2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-2-methylbut-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
6.650079317333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.425477490984566

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.925917949381883

> <JCHEM_PKA_STRONGEST_BASIC>
-4.887605526431771

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
146.849

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-2-methylbut-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.972   7.112   1.918  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.271   6.532   1.921  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.398   5.306   2.525  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.374   4.574   3.131  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.642   3.321   3.711  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.599   2.531   4.380  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.345   2.409   3.920  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.370   1.576   4.652  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.601   0.950   5.672  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.189   1.641   3.991  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.156   0.854   4.593  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.107   1.050   3.779  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.651   2.453   3.808  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.666   0.012   3.123  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.896   0.004   2.253  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.617  -0.557   0.873  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.972   0.203  -0.115  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.514   1.472   0.106  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.748  -0.305  -1.393  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.153  -1.600  -1.715  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.794  -2.393  -0.756  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.240  -3.780  -1.064  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.404  -4.573  -0.139  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.529  -4.152  -2.476  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.751  -5.438  -2.786  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.077  -5.907  -4.138  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.022  -6.930  -4.288  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.343  -7.420  -5.556  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.710  -6.897  -6.677  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.052  -7.405  -7.894  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.757  -5.892  -6.551  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.438  -5.402  -5.281  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.999  -1.870   0.540  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.581  -2.625   1.531  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.954   2.825   3.700  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.980   3.550   3.097  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.692   4.777   2.516  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.717   5.470   1.930  0.00  0.00           O+0
HETATM   39  H   UNK     0      -4.263   6.487   1.365  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.038   8.075   1.404  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.622   7.301   2.938  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.364   4.966   3.173  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.906   2.007   5.284  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.002   2.885   3.009  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.019   1.183   5.625  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.463  -0.199   4.605  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.971   3.136   3.289  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.634   2.548   3.341  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.759   2.794   4.843  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.192  -0.969   3.208  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.333   1.000   2.130  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.672  -0.578   2.763  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.401   1.597   1.063  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.242   0.309  -2.134  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.929  -1.971  -2.710  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.596  -3.369  -3.219  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.722  -6.206  -2.013  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.525  -7.351  -3.420  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.082  -8.208  -5.667  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.529  -6.956  -8.578  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.250  -5.486  -7.420  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.676  -4.632  -5.195  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.644  -3.556   1.217  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.186   1.864   4.155  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.995   3.163   3.081  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.306   6.291   1.596  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    4   37    2                                                  
CONECT    4    5    3   42                                                  
CONECT    5    4    6   35                                                  
CONECT    6    7    5   43                                                  
CONECT    7    8    6   44                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   10   45   46                                             
CONECT   12   14   11   13                                                  
CONECT   13   12   47   48   49                                             
CONECT   14   15   12   50                                                  
CONECT   15   16   14   51   52                                             
CONECT   16   15   17   33                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17   53                                                       
CONECT   19   20   17   54                                                  
CONECT   20   21   19   55                                                  
CONECT   21   22   33   20                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   56                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   58                                                  
CONECT   28   27   29   59                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29   60                                                       
CONECT   31   29   32   61                                                  
CONECT   32   31   26   62                                                  
CONECT   33   21   34   16                                                  
CONECT   34   33   63                                                       
CONECT   35   36    5   64                                                  
CONECT   36   37   35   65                                                  
CONECT   37   36    3   38                                                  
CONECT   38   37   66                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   38                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -4.9719    7.1115    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    6.5316    1.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9802    3.5500    3.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3062    6.2912    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 66  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈O₈

Average Mass

516.5460 Da

Monoisotopic Mass

516.17842 Da

IUPAC Name

(2E)-4-{2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-2-methylbut-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(2E)-4-{2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-2-methylbut-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C([H])C([H])=C(O[H])C(=C2O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C30H28O8/c1-19(18-38-29(35)16-8-21-7-14-27(34)28(17-21)37-2)3-11-23-26(33)15-12-24(30(23)36)25(32)13-6-20-4-9-22(31)10-5-20/h3-10,12-17,31,33-34,36H,11,18H2,1-2H3/b13-6+,16-8+,19-3+

InChI Key

OZHIKCIPCFAOPM-LAEAHUGCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artocarpus heterophyllus	JEOL database	Nguyen, N. T., et al, J. Nat. Prod. 75, 1951 (2012)
Hypericum geminiflorum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Methoxybenzene
Aryl ketone
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.05	ALOGPS
logP	6.65	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.85 m³·mol⁻¹	ChemAxon
Polarizability	56.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

28644565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71453418

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nguyen, N. T., et al. (2012). Nguyen, N. T., et al, J. Nat. Prod. 75, 1951 (2012). J. Nat. Prod..

Showing NP-Card for artocarmitin B (NP0037048)

MOL for NP0037048 (artocarmitin B)

3D MOL for NP0037048 (artocarmitin B)

3D SDF for NP0037048 (artocarmitin B)

3D-SDF for NP0037048 (artocarmitin B)

PDB for NP0037048 (artocarmitin B)

3D PDB for NP0037048 (artocarmitin B)

SMILES for NP0037048 (artocarmitin B)

INCHI for NP0037048 (artocarmitin B)

Structure for NP0037048 (artocarmitin B)

3D Structure for NP0037048 (artocarmitin B)