NP-MRD: Showing NP-Card for (4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid (NP0305874)

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Record Information

Version

2.0

Created at

2022-09-10 22:01:06 UTC

Updated at

2022-09-10 22:01:06 UTC

NP-MRD ID

NP0305874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid

Description

Adociasulfate 4 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Adociasulfate 4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112200012D          

 43 46  0  0  1  0            999 V2000
    0.7784    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.6094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0283    1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4000    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2764   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3428    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2670   -3.8353    0.0000 O   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
  3  4  1  0  0  0  0
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  5  6  1  6  0  0  0
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  7  8  1  6  0  0  0
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  9 10  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112200012D          

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    2.1212    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    1.6094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0283    1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4000    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3428    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.6320    0.0000 C   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
   -0.5303    0.6320    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
   -0.7145   -1.2375    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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  2  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -2.9917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -2.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -3.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -4.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -3.8353    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 23 24  2  0  0  0  0
 18 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  6  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 34 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC2=C(CCCC2(C)CC[C@@H]2C(=C)CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@]1(C)CC1=CC(OS(O)(=O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O6S/c1-24(2)10-8-20-35(6)29(25(3)12-17-33(35)38)18-21-34(5)19-9-11-31-30(34)15-13-26(4)36(31,7)23-27-22-28(14-16-32(27)37)42-43(39,40)41/h10,14,16,22,26,29,33,37-38H,3,8-9,11-13,15,17-21,23H2,1-2,4-7H3,(H,39,40,41)/t26-,29+,33-,34?,35-,36+/m0/s1

> <INCHI_KEY>
UKEVRRCXKBBEDX-KMUACKIKSA-N

> <FORMULA>
C36H54O6S

> <MOLECULAR_WEIGHT>
614.88

> <EXACT_MASS>
614.364110633

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.24596616465669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-hydroxy-3-{[(1R,2S)-5-{2-[(1R,2S,3S)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
6.855324708011924

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.73997096191399

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8065268276514743

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6030484331731619

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
174.9523

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxy-3-{[(1R,2S)-5-{2-[(1R,2S,3S)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.453   3.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.970   3.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.960   4.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.476   4.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.003   3.004   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.519   2.737   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.013   1.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.347   1.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.486   0.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.476  -0.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.993  -0.535   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.983  -1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.499  -1.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.456  -3.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.496   2.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.506   0.912   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.990   1.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.990   1.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.300  -5.692   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.116  -6.998   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.655  -6.944   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0       7.378  -5.584   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0       8.101  -4.225   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.737  -6.307   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.018  -4.862   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.393  -8.358   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.854  -8.411   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.498  -7.159   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   15                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   34   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   32   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
Adociasulfuric acid 4	Generator
Adociasulphate 4	Generator
Adociasulphuric acid 4	Generator

Chemical Formula

C₃₆H₅₄O₆S

Average Mass

614.8800 Da

Monoisotopic Mass

614.36411 Da

IUPAC Name

(4-hydroxy-3-{[(1R,2S)-5-{2-[(1R,2S,3S)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid

Traditional Name

(4-hydroxy-3-{[(1R,2S)-5-{2-[(1R,2S,3S)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC2=C(CCCC2(C)CC[C@@H]2C(=C)CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@]1(C)CC1=CC(OS(O)(=O)=O)=CC=C1O

InChI Identifier

InChI=1S/C36H54O6S/c1-24(2)10-8-20-35(6)29(25(3)12-17-33(35)38)18-21-34(5)19-9-11-31-30(34)15-13-26(4)36(31,7)23-27-22-28(14-16-32(27)37)42-43(39,40)41/h10,14,16,22,26,29,33,37-38H,3,8-9,11-13,15,17-21,23H2,1-2,4-7H3,(H,39,40,41)/t26-,29+,33-,34?,35-,36+/m0/s1

InChI Key

UKEVRRCXKBBEDX-KMUACKIKSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Phenylsulfate
Arylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.86	ChemAxon
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.95 m³·mol⁻¹	ChemAxon
Polarizability	70.25 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

C00041320

Chemspider ID

8547346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10371901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid (NP0305874)

MOL for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

3D MOL for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

3D SDF for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

3D-SDF for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

PDB for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

3D PDB for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

SMILES for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

INCHI for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

Structure for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)

3D Structure for NP0305874 ((4-hydroxy-3-{[(1r,2s)-5-{2-[(1r,2s,3s)-3-hydroxy-2-methyl-6-methylidene-2-(4-methylpent-3-en-1-yl)cyclohexyl]ethyl}-1,2,5-trimethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl}phenyl)oxidanesulfonic acid)