NP-MRD: Showing NP-Card for (3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one (NP0149515)

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Record Information

Version

2.0

Created at

2022-09-02 05:25:15 UTC

Updated at

2022-09-02 05:25:15 UTC

NP-MRD ID

NP0149515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one

Description

CHEMBL499755 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one is found in Rhabdastrella globostellata. Based on a literature review very few articles have been published on CHEMBL499755.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207252D          

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M  END

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M  END


  Mrv1652309022207252D          

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    8.9323   -2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184   -0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.5441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5584    0.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    1.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4445    2.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8509    1.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9971    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    1.3560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    1.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3038   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9291    1.1653    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0149515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC(O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)C(\C)=C\C=C\C(\C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O7/c1-20(2)12-13-25(42-32-31(40)30(39)24(37)19-41-32)21(3)10-9-11-22(4)29-23(36)18-27-34(7)17-15-28(38)33(5,6)26(34)14-16-35(27,29)8/h9-12,24-28,30-32,37-40H,13-19H2,1-8H3/b11-9+,21-10+,29-22+/t24-,25?,26+,27+,28-,30-,31-,32-,34+,35+/m1/s1

> <INCHI_KEY>
CVGCKYFLYRWSIQ-CYDYFIDXSA-N

> <FORMULA>
C35H54O7

> <MOLECULAR_WEIGHT>
586.81

> <EXACT_MASS>
586.386954079

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.73898578860758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E)-6,10-dimethyl-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-2-one

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
4.666373267333332

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403064593848633

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245759411273308

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8348263281339835

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
167.1513

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,3aS,5aR,7R,9aR,9bS)-3-[(3E,5E)-6,10-dimethyl-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one

> <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      16.401  -6.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.674  -4.998   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.123  -4.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.497  -4.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.770  -2.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.594  -1.494   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.867   0.021   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.691   1.016   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.242   0.494   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.066   1.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.339   3.004   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.163   3.998   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.788   3.525   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.061   5.041   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.964   2.531   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.413   3.053   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.145  -2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.872  -3.531   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.969  -1.021   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.520  -1.543   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.344  -0.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.622  -2.586   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.141   2.271   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.167  -1.660   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.920  -2.095   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.824  -1.159   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.745   0.674   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.601   2.175   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   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15                                                            
CONECT   17    6   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   24   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   28   33   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₇

Average Mass

586.8100 Da

Monoisotopic Mass

586.38695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)C(\C)=C\C=C\C(\C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C

InChI Identifier

InChI=1S/C35H54O7/c1-20(2)12-13-25(42-32-31(40)30(39)24(37)19-41-32)21(3)10-9-11-22(4)29-23(36)18-27-34(7)17-15-28(38)33(5,6)26(34)14-16-35(27,29)8/h9-12,24-28,30-32,37-40H,13-19H2,1-8H3/b11-9+,21-10+,29-22+/t24-,25?,26+,27+,28-,30-,31-,32-,34+,35+/m1/s1

InChI Key

CVGCKYFLYRWSIQ-CYDYFIDXSA-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
Rhabdastrella globostellata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

23338956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one (NP0149515)

MOL for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

3D MOL for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

3D SDF for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

3D-SDF for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

PDB for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

3D PDB for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

SMILES for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

INCHI for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

Structure for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)

3D Structure for NP0149515 ((3z,3as,5ar,7r,9ar,9bs)-3-[(3e,5e)-6,10-dimethyl-7-{[(2r,3r,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}undeca-3,5,9-trien-2-ylidene]-7-hydroxy-3a,6,6,9a-tetramethyl-octahydrocyclopenta[a]naphthalen-2-one)