NP-MRD: Showing NP-Card for (1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate (NP0172692)

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Record Information

Version

2.0

Created at

2022-09-03 09:40:38 UTC

Updated at

2022-09-03 09:40:38 UTC

NP-MRD ID

NP0172692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate

Description

Tandyukisin E belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. Based on a literature review very few articles have been published on Tandyukisin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211402D          

 41 43  0  0  1  0            999 V2000
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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
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M  END

     RDKit          3D

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M  END


  Mrv1652309032211402D          

 41 43  0  0  1  0            999 V2000
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   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
    0.0000   -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   -0.8250    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
    2.1434   -2.0625    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7253   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7446    0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4999   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0628   -1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4501   -2.5978    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
  3  4  1  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 32  1  6  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](OC(=O)\C=C(/C)CC(=O)OCCC3=CC=C(O)C=C3)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O8/c1-6-21(3)26-12-11-25-31(33(26,5)28(37)13-15-34)22(4)19-27(36)32(25)41-30(39)18-20(2)17-29(38)40-16-14-23-7-9-24(35)10-8-23/h7-12,18,21-22,25-27,31-32,34-36H,6,13-17,19H2,1-5H3/b20-18+/t21-,22-,25-,26-,27-,31+,32+,33-/m1/s1

> <INCHI_KEY>
VOSSZFPYGNTGSP-NQGMEICISA-N

> <FORMULA>
C33H46O8

> <MOLECULAR_WEIGHT>
570.723

> <EXACT_MASS>
570.319268441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.36128806373728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2E)-3-methylpent-2-enedioate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.240153170333332

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.136594645241644

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50373087258624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4410957761352643

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
157.85370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2E)-3-methylpent-2-enedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.154  -2.076   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.877  -0.824   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -20.057   0.166   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -19.600  -2.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.784  -3.489   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -19.507  -4.849   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29    9   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    8   35                                                  
CONECT   35   34    5   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆O₈

Average Mass

570.7230 Da

Monoisotopic Mass

570.31927 Da

IUPAC Name

(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2E)-3-methylpent-2-enedioate

Traditional Name

(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2E)-3-methylpent-2-enedioate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](OC(=O)\C=C(/C)CC(=O)OCCC3=CC=C(O)C=C3)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO

InChI Identifier

InChI=1S/C33H46O8/c1-6-21(3)26-12-11-25-31(33(26,5)28(37)13-15-34)22(4)19-27(36)32(25)41-30(39)18-20(2)17-29(38)40-16-14-23-7-9-24(35)10-8-23/h7-12,18,21-22,25-27,31-32,34-36H,6,13-17,19H2,1-5H3/b20-18+/t21-,22-,25-,26-,27-,31+,32+,33-/m1/s1

InChI Key

VOSSZFPYGNTGSP-NQGMEICISA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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
logP	4.36	ALOGPS
logP	5.24	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	157.85 m³·mol⁻¹	ChemAxon
Polarizability	63.36 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

58197345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132548847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate (NP0172692)

MOL for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

3D MOL for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

3D SDF for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

3D-SDF for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

PDB for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

3D PDB for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

SMILES for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

INCHI for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

Structure for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)

3D Structure for NP0172692 ((1s,2r,4r,4as,5s,6s,8ar)-6-[(2r)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1h-naphthalen-1-yl 5-[2-(4-hydroxyphenyl)ethyl] (2e)-3-methylpent-2-enedioate)