NP-MRD: Showing NP-Card for 6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid (NP0152241)

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Record Information

Version

2.0

Created at

2022-09-02 08:40:39 UTC

Updated at

2022-09-02 08:40:40 UTC

NP-MRD ID

NP0152241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid

Description

6-[2-Carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-[3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid is found in Trichoderma virens. Based on a literature review very few articles have been published on 6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-[3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210402D          

 41 43  0  0  0  0            999 V2000
    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
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    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   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
    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
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  4 13  1  0  0  0  0
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 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022210402D          

 41 43  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4944    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    5.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    6.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    7.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    8.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    9.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    7.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    7.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    8.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934    9.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    8.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    8.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8843    7.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    5.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    5.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    4.7965    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  4 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC(O)(COC(=O)C(CO)=CC2C(CCC3=C2C(=O)OC3)C(C)C)C(C1C=C(CO)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O11/c1-15(2)20-6-5-17-13-40-29(38)24(17)22(20)10-19(12-32)28(37)41-14-30(39)8-7-21(16(3)4)23(25(30)27(35)36)9-18(11-31)26(33)34/h9-10,15-16,20-23,25,31-32,39H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)

> <INCHI_KEY>
MCQCYJMDPZKQKM-UHFFFAOYSA-N

> <FORMULA>
C30H42O11

> <MOLECULAR_WEIGHT>
578.655

> <EXACT_MASS>
578.272712172

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.623204954788584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-[3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
2.3660040556666675

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4841761175458235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8126352524748675

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8489857264828933

> <JCHEM_POLAR_SURFACE_AREA>
187.89

> <JCHEM_REFRACTIVITY>
148.01600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.257   5.923   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.923   6.693   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.257   9.003   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.924   9.003   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.784   9.866   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.268  12.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.794  13.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.311  14.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.838  15.654   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.908  16.762   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.848  16.834   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.301  13.027   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.818  13.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.344  14.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.354  15.922   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.881  17.369   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.861  15.009   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.388  16.456   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.851  13.830   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.774  11.580   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.764  10.401   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.281  10.668   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.237   8.953   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7                                                       
CONECT   13    8    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   38                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   30   22   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
6-[2-Carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-[3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₀H₄₂O₁₁

Average Mass

578.6550 Da

Monoisotopic Mass

578.27271 Da

IUPAC Name

6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-[3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylic acid

Traditional Name

6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC(O)(COC(=O)C(CO)=CC2C(CCC3=C2C(=O)OC3)C(C)C)C(C1C=C(CO)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C30H42O11/c1-15(2)20-6-5-17-13-40-29(38)24(17)22(20)10-19(12-32)28(37)41-14-30(39)8-7-21(16(3)4)23(25(30)27(35)36)9-18(11-31)26(33)34/h9-10,15-16,20-23,25,31-32,39H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)

InChI Key

MCQCYJMDPZKQKM-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

Species Name	Source	Reference
Trichoderma virens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Tetracarboxylic acid or derivatives
Isobenzofuran
Fatty acid ester
Cyclohexanol
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.02	ALOGPS
logP	2.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	148.02 m³·mol⁻¹	ChemAxon
Polarizability	59.62 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162814392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid (NP0152241)

MOL for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

3D MOL for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

3D SDF for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

3D-SDF for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

PDB for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

3D PDB for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

SMILES for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

INCHI for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

Structure for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)

3D Structure for NP0152241 (6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-(5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1h-2-benzofuran-4-yl)prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid)