NP-MRD: Showing NP-Card for 3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid (NP0242728)

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Record Information

Version

2.0

Created at

2022-09-07 03:06:37 UTC

Updated at

2022-09-07 03:06:37 UTC

NP-MRD ID

NP0242728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid

Description

CHEMBL463087 belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid is found in Calophyllum brasiliense. Based on a literature review very few articles have been published on CHEMBL463087.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205062D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072205062D          

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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 25 37  2  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1OC2=C(C(=O)[C@H]1C)C(=O)C(CC=C(C)C)(C[C@@H]1C[C@@H](C(C)=C)C1(C)C)C(O)=C2C(CC(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,39H,3,15-18H2,1-2,4-8H3,(H,36,37)/t21-,22-,24-,25?,26-,35?/m0/s1

> <INCHI_KEY>
FLGWKMXAOWPYPP-MNEIPBQWSA-N

> <FORMULA>
C35H44O6

> <MOLECULAR_WEIGHT>
560.731

> <EXACT_MASS>
560.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.62378310549151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,3S)-6-{[(1S,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-3,4,5,6-tetrahydro-2H-1-benzopyran-8-yl]-3-phenylpropanoic acid

> <JCHEM_LOGP>
6.672253909666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.141385898515948

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.160664444446145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.898439611774135

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
162.87099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,3S)-6-{[(1S,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic 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      -7.565  -6.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.038  -4.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.028  -3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.522  -4.403   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.638  -3.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.377  -4.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.860  -3.757   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.850  -2.043   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.377  -0.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.894  -0.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.420   1.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.883  -1.508   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.260  -5.286   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.240  -6.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.825  -6.719   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14   37                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23                                                            
CONECT   25   17   26   37                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   25    8   38                                                  
CONECT   38   37                                                            
CONECT   39    6    4   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₆

Average Mass

560.7310 Da

Monoisotopic Mass

560.31379 Da

IUPAC Name

3-[(2S,3S)-6-{[(1S,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-3,4,5,6-tetrahydro-2H-1-benzopyran-8-yl]-3-phenylpropanoic acid

Traditional Name

3-[(2S,3S)-6-{[(1S,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC2=C(C(=O)[C@H]1C)C(=O)C(CC=C(C)C)(C[C@@H]1C[C@@H](C(C)=C)C1(C)C)C(O)=C2C(CC(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,39H,3,15-18H2,1-2,4-8H3,(H,36,37)/t21-,22-,24-,25?,26-,35?/m0/s1

InChI Key

FLGWKMXAOWPYPP-MNEIPBQWSA-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
Calophyllum brasiliense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Benzopyran
Dihydropyranone
Monocyclic benzene moiety
Benzenoid
Vinylogous ester
Ketone
Carboxylic acid derivative
Carboxylic acid
Enol
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	6.67	ChemAxon
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	162.87 m³·mol⁻¹	ChemAxon
Polarizability	61.62 Å³	ChemAxon
Number of Rings	4	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

8206284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10030713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid (NP0242728)

MOL for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D MOL for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D SDF for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D-SDF for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

PDB for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D PDB for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

SMILES for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

INCHI for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

Structure for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)

3D Structure for NP0242728 (3-[(2s,3s)-6-{[(1s,3s)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-en-1-yl)-4,5-dioxo-2,3-dihydro-1-benzopyran-8-yl]-3-phenylpropanoic acid)