NP-MRD: Showing NP-Card for [(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate (NP0144737)

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Record Information

Version

2.0

Created at

2022-09-01 23:46:58 UTC

Updated at

2022-09-01 23:46:58 UTC

NP-MRD ID

NP0144737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate

Description

CHEMBL503226 belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. [(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate is found in Taxus mairei. Based on a literature review very few articles have been published on CHEMBL503226.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201462D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022201462D          

 46 48  0  0  1  0            999 V2000
    0.5079   -4.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -4.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -4.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5952   -1.6735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0159   -2.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.3128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8570    0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -0.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5828    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9891    0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    1.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    0.0652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5299    0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -1.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6112   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813   -1.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4320   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -1.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2386   -2.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.3711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46  6  1  6  0  0  0
 18 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@H]1[C@H](C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](O)[C@@]1(C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(C)(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(30(8,9)40)25(14)27(45-19(6)37)29(46-20(7)38)31(10)24(44-18(5)36)11-22(42-16(3)34)21(13-41-15(2)33)26(31)28(32)39/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32+/m1/s1

> <INCHI_KEY>
BOCXJYKMMWBBSP-YKVHYYHUSA-N

> <FORMULA>
C32H46O14

> <MOLECULAR_WEIGHT>
654.706

> <EXACT_MASS>
654.288756161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.25806607339794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-5-yl]methyl acetate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
-1.0866280226666665

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.899153826862428

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.12677644094104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9516819709034383

> <JCHEM_POLAR_SURFACE_AREA>
198.26

> <JCHEM_REFRACTIVITY>
155.54280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,4H,4aH,5H,6H,7H,8H,9H,10H-cyclohexa[f]azulen-5-yl]methyl acetate

> <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       0.948  -8.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.089  -7.639   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.555  -8.110   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.763  -6.134   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.903  -5.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.577  -3.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.111  -3.124   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.030  -4.159   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.496  -3.688   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.637  -4.723   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.822  -2.183   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.785  -1.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.926  -0.584   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.600   0.921   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.133   1.392   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.007   0.357   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.193   2.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.392  -1.054   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.955   0.422   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.366   0.139   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.713   1.534   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.595   2.796   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.942   4.191   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.129   2.664   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.906   0.122   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.589   1.502   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.126   1.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.810   2.979   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.979   0.318   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.852  -1.093   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.387  -0.972   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.558   0.028   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.977  -2.395   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.474  -2.754   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.534  -1.637   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.097  -0.161   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.032  -1.997   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.806  -3.395   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.493  -2.590   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.406  -4.128   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.320  -5.666   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.869  -4.042   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.944  -4.214   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.098  -3.243   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.179  -4.479   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.718  -2.559   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                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   46                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   39                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   30   40   44                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    6   18                                                  
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₁₄

Average Mass

654.7060 Da

Monoisotopic Mass

654.28876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@H]1[C@H](C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](O)[C@@]1(C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(C)(C)O)OC(C)=O

InChI Identifier

InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(30(8,9)40)25(14)27(45-19(6)37)29(46-20(7)38)31(10)24(44-18(5)36)11-22(42-16(3)34)21(13-41-15(2)33)26(31)28(32)39/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32+/m1/s1

InChI Key

BOCXJYKMMWBBSP-YKVHYYHUSA-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
Taxus mairei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

11(15->1)-abeotaxane diterpenoid
Hexacarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

9300300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11125173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate (NP0144737)

MOL for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

3D MOL for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

3D SDF for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

3D-SDF for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

PDB for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

3D PDB for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

SMILES for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

INCHI for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

Structure for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)

3D Structure for NP0144737 ([(2s,3as,4s,4ar,5r,6s,8s,8as,9r,10r)-2,6,8,9,10-pentakis(acetyloxy)-4-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,5h,6h,7h,8h,9h,10h-cyclohexa[f]azulen-5-yl]methyl acetate)