NP-MRD: Showing NP-Card for (2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid (NP0238482)

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Record Information

Version

2.0

Created at

2022-09-06 21:53:11 UTC

Updated at

2022-09-06 21:53:11 UTC

NP-MRD ID

NP0238482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223532D          

 47 51  0  0  1  0            999 V2000
   12.3157    0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062223532D          

 47 51  0  0  1  0            999 V2000
   12.3157    0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7460   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8131   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9065   -1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565   -0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    0.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    2.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -1.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965   -2.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5301   -2.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6093   -3.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.9494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8969   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -0.1984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1160    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -0.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6420    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.6937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0504   -0.1206    0.0000 O   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
  7  8  1  0  0  0  0
  7  9  2  0  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 46  1  0  0  0  0
 26 46  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  1  0  0  0
 20 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C(CC=C(C)C)=C2O[C@@]34[C@H]5C[C@@H]([C@H](O)[C@@H]3C(=O)C2=C1O)C(=O)[C@]4(C\C=C(\C)C(O)=O)OC5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O9/c1-19(2)10-9-11-21(5)13-15-23-29(39)24(14-12-20(3)4)33-27(30(23)40)32(42)28-31(41)25-18-26-36(7,8)47-37(34(25)43,38(26,28)46-33)17-16-22(6)35(44)45/h10,12-13,16,25-26,28,31,39-41H,9,11,14-15,17-18H2,1-8H3,(H,44,45)/b21-13+,22-16-/t25-,26-,28+,31-,37-,38-/m0/s1

> <INCHI_KEY>
QYRPARUSUFWOPG-TVPWTEDRSA-N

> <FORMULA>
C38H48O9

> <MOLECULAR_WEIGHT>
648.793

> <EXACT_MASS>
648.329833126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.18709243885152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(1S,2S,11S,12S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

> <JCHEM_LOGP>
7.304890386666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.471867696458011

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.73234359608685

> <JCHEM_PKA_STRONGEST_BASIC>
-3.138346359267552

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
181.55450000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(1S,2S,11S,12S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      22.989   0.734   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.751  -0.182   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.926  -1.712   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.339   0.432   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.101  -0.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.689   0.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.451  -0.786   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.625  -2.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.039  -0.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.770  -1.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.173  -0.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.637   0.561   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.654   1.786   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.119   0.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.885   2.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.635   3.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.824   5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.551   6.541   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.284   5.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.137  -0.368   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.673  -1.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.191  -2.069   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.644  -3.604   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.773  -3.123   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.514  -4.595   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.249  -2.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.590  -4.128   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.737  -5.710   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.112  -3.639   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.407  -2.088   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.178  -0.370   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.950   0.638   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.381   1.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.632   2.368   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.067  -0.641   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.462  -1.460   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.932   0.513   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.210   1.525   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.986   3.048   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.193   4.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.554   3.616   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.347   2.660   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.330   5.140   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.740  -2.906   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.294  -3.704   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.317  -1.295   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.561  -0.225   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   47                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   46                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   44   46                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   29   45                                                  
CONECT   45   44                                                            
CONECT   46   36   26   31   47                                             
CONECT   47   46   20                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₉

Average Mass

648.7930 Da

Monoisotopic Mass

648.32983 Da

IUPAC Name

(2Z)-4-[(1S,2S,11S,12S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C(CC=C(C)C)=C2O[C@@]34[C@H]5C[C@@H]([C@H](O)[C@@H]3C(=O)C2=C1O)C(=O)[C@]4(C\C=C(\C)C(O)=O)OC5(C)C

InChI Identifier

InChI=1S/C38H48O9/c1-19(2)10-9-11-21(5)13-15-23-29(39)24(14-12-20(3)4)33-27(30(23)40)32(42)28-31(41)25-18-26-36(7,8)47-37(34(25)43,38(26,28)46-33)17-16-22(6)35(44)45/h10,12-13,16,25-26,28,31,39-41H,9,11,14-15,17-18H2,1-8H3,(H,44,45)/b21-13+,22-16-/t25-,26-,28+,31-,37-,38-/m0/s1

InChI Key

QYRPARUSUFWOPG-TVPWTEDRSA-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
Garcinia hanburyi	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	7.3	ChemAxon
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.55 m³·mol⁻¹	ChemAxon
Polarizability	71.19 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid (NP0238482)

MOL for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

PDB for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

SMILES for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

INCHI for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

Structure for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0238482 ((2z)-4-[(1s,2s,11s,12s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid)