NP-MRD: Showing NP-Card for methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate (NP0170422)

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Record Information

Version

2.0

Created at

2022-09-03 06:35:44 UTC

Updated at

2022-09-03 06:35:44 UTC

NP-MRD ID

NP0170422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate

Description

CHEMBL463451 belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate is found in Stypopodium zonale. Based on a literature review very few articles have been published on CHEMBL463451.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032208352D          

 32 34  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8558    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7289    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0717    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1646    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  6  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    7.2990    2.5789   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774    2.6083   -1.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    1.4717   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0237   -1.9331   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.5167   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6167    0.5565   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -1.0337   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -0.7254   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -0.6467   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -0.2686   -1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -0.2017   -2.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275    0.0391   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -0.0391    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285    0.2751    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -0.4278    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -0.4845    2.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    1.2746    0.6094 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1742   -0.0988    2.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -3.6108    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -3.6300    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -4.0937    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -3.4643    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -2.5284   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -2.5658    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -2.1202   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.6012    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -0.2656   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2080   -1.7681   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 31  7  1  0
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M  END


  Mrv1652309032208352D          

 32 34  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 31 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0170422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC[C@@H]1C(CC[C@@H]2[C@@](C)(CC3=CC(O)=CC(C)=C3O)[C@@H](C)CC[C@@]12C)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(30)32-7)13-12-19(4)28(24,6)16-20-15-21(29)14-18(3)26(20)31/h14-15,19,23-24,29,31H,8-13,16H2,1-7H3/t19-,23+,24-,27-,28-/m0/s1

> <INCHI_KEY>
WEOSAKSJMIITOA-ABYCQCASSA-N

> <FORMULA>
C28H42O4

> <MOLECULAR_WEIGHT>
442.64

> <EXACT_MASS>
442.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.291401629468396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-decahydronaphthalen-1-yl]propanoate

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.896835695333335

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.984909637307377

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.057023017031149

> <JCHEM_PKA_STRONGEST_BASIC>
-5.872769876714689

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
130.31609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1H-naphthalen-1-yl]propanoate

> <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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.531   1.447   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.521  -0.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.511   0.912   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.027   0.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.017   1.825   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.534   1.557   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.490   3.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.974   3.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.447   4.986   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.984   2.359   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.467   2.627   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25                                                            
CONECT   27   15   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    7   14   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₄

Average Mass

442.6400 Da

Monoisotopic Mass

442.30831 Da

IUPAC Name

methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-decahydronaphthalen-1-yl]propanoate

Traditional Name

methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1H-naphthalen-1-yl]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@H]1C(CC[C@@H]2[C@@](C)(CC3=CC(O)=CC(C)=C3O)[C@@H](C)CC[C@@]12C)=C(C)C

InChI Identifier

InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(30)32-7)13-12-19(4)28(24,6)16-20-15-21(29)14-18(3)26(20)31/h14-15,19,23-24,29,31H,8-13,16H2,1-7H3/t19-,23+,24-,27-,28-/m0/s1

InChI Key

WEOSAKSJMIITOA-ABYCQCASSA-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
Stypopodium zonale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
O-cresol
M-cresol
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	6.2	ALOGPS
logP	6.9	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.32 m³·mol⁻¹	ChemAxon
Polarizability	52.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

9223658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11048491

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate (NP0170422)

MOL for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

3D MOL for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

3D SDF for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

3D-SDF for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

PDB for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

3D PDB for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

SMILES for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

INCHI for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

Structure for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)

3D Structure for NP0170422 (methyl 3-[(1s,4ar,5s,6s,8ar)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1h-naphthalen-1-yl]propanoate)