NP-MRD: Showing NP-Card for [(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid (NP0281353)

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Record Information

Version

2.0

Created at

2022-09-09 07:38:38 UTC

Updated at

2022-09-09 07:38:39 UTC

NP-MRD ID

NP0281353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid

Description

CHEMBL1207857 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. [(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid is found in Tydemania expeditionis. Based on a literature review very few articles have been published on CHEMBL1207857.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209382D          

 41 45  0  0  1  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    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
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  2  4  1  0  0  0  0
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  5  6  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309092209382D          

 41 45  0  0  1  0            999 V2000
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    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.7794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 15 37  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0281353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OS(O)(=O)=O)[C@@]4(C)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h19-25,31H,7-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/t20-,21+,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
RFWHVAYSAVHGRZ-UBMCIHALSA-N

> <FORMULA>
C30H52O9S2

> <MOLECULAR_WEIGHT>
620.86

> <EXACT_MASS>
620.305275602

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.42106737579088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3R,6S,7R,8R,11S,12S,15R,16R)-15-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.0756762972162295

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.5144281632009227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.089511507340222

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8545560415915999

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
154.61099999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,6S,7R,8R,11S,12S,15R,16R)-15-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      17.683   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.577   8.767   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.106   7.762   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.816  -0.682   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      -0.516  -1.455   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      -1.848  -2.228   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.289  -0.123   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.257  -2.787   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0      -1.357   3.715   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      -0.180   4.708   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.535   2.722   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.350   4.893   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   40                                             
CONECT   14   13                                                            
CONECT   15   13   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   19   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   18   36   37                                             
CONECT   36   35   37                                                       
CONECT   37   36   15   35   38                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   10   13   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₉S₂

Average Mass

620.8600 Da

Monoisotopic Mass

620.30528 Da

IUPAC Name

[(1S,3R,6S,7R,8R,11S,12S,15R,16R)-15-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxidanesulfonic acid

Traditional Name

[(1S,3R,6S,7R,8R,11S,12S,15R,16R)-15-[(2R,4S)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OS(O)(=O)=O)[C@@]4(C)COS(O)(=O)=O

InChI Identifier

InChI=1S/C30H52O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h19-25,31H,7-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/t20-,21+,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1

InChI Key

RFWHVAYSAVHGRZ-UBMCIHALSA-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
Tydemania expeditionis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
23-hydroxysteroid
Sulfated steroid skeleton
Hydroxysteroid
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	2.08	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-0.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.61 m³·mol⁻¹	ChemAxon
Polarizability	68.42 Å³	ChemAxon
Number of Rings	5	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

25054422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25058094

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid (NP0281353)

MOL for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

3D MOL for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

3D SDF for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

3D-SDF for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

PDB for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

3D PDB for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

SMILES for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

INCHI for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

Structure for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)

3D Structure for NP0281353 ([(1s,3r,6s,7r,8r,11s,12s,15r,16r)-15-[(2r,4s)-4-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethyl-7-[(sulfooxy)methyl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]oxidanesulfonic acid)