NP-MRD: Showing NP-Card for 3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate (NP0243099)

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Record Information

Version

2.0

Created at

2022-09-07 03:34:43 UTC

Updated at

2022-09-07 03:34:44 UTC

NP-MRD ID

NP0243099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate

Description

3,9-Dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate is found in Kadsura philippinensis. 3,9-Dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515252D          

 41 44  0  0  0  0            999 V2000
    3.7757    3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  2  0  0  0  0
  6 41  1  0  0  0  0
 31 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241515252D          

 41 44  0  0  0  0            999 V2000
    3.7757    3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2714   -2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -2.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003   -2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551   -2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -3.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -2.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -2.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -2.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -0.3547    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
  3  4  2  0  0  0  0
  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  6 41  1  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C(C)C(C)(O)C(OC(=O)C(C)=CC)C2=CC(OC)=C(OC)C(O)=C2C2=C(OC)C3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O11/c1-9-14(3)29(33)41-28-17-12-18(35-6)25(36-7)23(32)21(17)22-16(11-19-26(27(22)37-8)39-13-38-19)24(40-20(31)10-2)15(4)30(28,5)34/h9,11-12,15,24,28,32,34H,10,13H2,1-8H3

> <INCHI_KEY>
GDDPBKLHYPVUIC-UHFFFAOYSA-N

> <FORMULA>
C30H36O11

> <MOLECULAR_WEIGHT>
572.607

> <EXACT_MASS>
572.225761979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.18123263386238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.424558705666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.60270185443337

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.332957805641865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4164914380133995

> <JCHEM_POLAR_SURFACE_AREA>
139.21

> <JCHEM_REFRACTIVITY>
146.82549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.048   5.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.840   4.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.058   3.293   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.483   3.876   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.850   1.767   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.068   0.824   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.405   1.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.211   3.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.891   1.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.380   1.575   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.897   2.723   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.655  -0.154   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.183   0.040   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.778   1.460   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.846   2.686   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.306   1.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.901   3.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.969   4.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.238   0.429   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.250  -1.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.580  -2.416   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.573  -3.956   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.904  -4.732   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.241  -3.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.236  -4.720   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.230  -6.260   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.560  -7.036   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.906  -3.944   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.871  -5.084   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.913  -2.404   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.427  -1.999   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.651  -3.329   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.415  -4.666   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.639  -5.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.111  -3.323   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.076  -4.463   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.672  -3.830   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.839  -2.299   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.347  -1.986   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.123  -0.655   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.663  -0.662   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   12   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   20   31                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    6   31                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
3,9-Dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0,.0,]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoic acid	Generator
3,9-Dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₀H₃₆O₁₁

Average Mass

572.6070 Da

Monoisotopic Mass

572.22576 Da

IUPAC Name

3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate

Traditional Name

3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(C)C(C)(O)C(OC(=O)C(C)=CC)C2=CC(OC)=C(OC)C(O)=C2C2=C(OC)C3=C(OCO3)C=C12

InChI Identifier

InChI=1S/C30H36O11/c1-9-14(3)29(33)41-28-17-12-18(35-6)25(36-7)23(32)21(17)22-16(11-19-26(27(22)37-8)39-13-38-19)24(40-20(31)10-2)15(4)30(28,5)34/h9,11-12,15,24,28,32,34H,10,13H2,1-8H3

InChI Key

GDDPBKLHYPVUIC-UHFFFAOYSA-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
Kadsura philippinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	4.21	ALOGPS
logP	4.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.83 m³·mol⁻¹	ChemAxon
Polarizability	58.18 Å³	ChemAxon
Number of Rings	4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate (NP0243099)

MOL for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D MOL for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D SDF for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D-SDF for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

PDB for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D PDB for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

SMILES for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

INCHI for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

Structure for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)

3D Structure for NP0243099 (3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-11-(propanoyloxy)-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl 2-methylbut-2-enoate)