NP-MRD: Showing NP-Card for (1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one (NP0219273)

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Record Information

Version

2.0

Created at

2022-09-05 20:12:50 UTC

Updated at

2022-09-05 20:12:50 UTC

NP-MRD ID

NP0219273

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one

Description

Isojaponin belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one is found in Isodon japonicus and Isodon nervosus. (1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one was first documented in 2009 (PMID: 20183309). Based on a literature review very few articles have been published on Isojaponin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222122D          

 27 31  0  0  1  0            999 V2000
    5.2280   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    1.6307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3053    2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.8290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9748    0.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5780    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5275   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6770    2.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0154    2.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    0.7619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7392   -0.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7760   -1.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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  6  0  0  0
  8  9  1  6  0  0  0
  3  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 13 25  1  0  0  0  0
  7 25  1  0  0  0  0
 19 25  1  0  0  0  0
  8 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END


  Mrv1652309052222122D          

 27 31  0  0  1  0            999 V2000
    5.2280   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    1.6307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3053    2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.8290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9748    0.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5780    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.0772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5275   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6770    2.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0154    2.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    0.7619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7392   -0.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7760   -1.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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  6  0  0  0
  8  9  1  6  0  0  0
  3  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 13 25  1  0  0  0  0
  7 25  1  0  0  0  0
 19 25  1  0  0  0  0
  8 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0219273

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@@]12C[C@@H](C[C@H](O)[C@@H]31)C(=C)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-10-11-7-12(22)14-20(8-11,16(10)23)18(24)27-13-5-6-19(2,3)15-17(25-4)26-9-21(13,14)15/h11-17,22-23H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16-,17-,20+,21+/m1/s1

> <INCHI_KEY>
QOLMPFBXPYUXBJ-LRTMWTAQSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.465

> <EXACT_MASS>
378.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76004561982791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,8R,9R,12S,13S,14S,16S,18R)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-2-one

> <JCHEM_LOGP>
1.0083076786666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.910570403438502

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84334562618061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8599712120454486

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
96.09569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,8R,9R,12S,13S,14S,16S,18R)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.759  -0.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.293   0.421   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.785   1.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.780   3.238   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.206   3.044   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.303   4.292   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.500   1.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.553   0.321   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.679   1.251   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.818  -1.070   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.735  -2.308   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.304  -1.363   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.376  -0.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.985  -0.882   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.271  -0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.170   1.532   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.703   1.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.561   3.022   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.270   2.172   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.264   3.734   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.029   4.654   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.385   4.045   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.731   4.166   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.510   2.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.725   1.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.980  -0.525   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.048  -2.064   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9   10   26                                             
CONECT    9    8    3                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   13    7   19                                             
CONECT   26    8    2   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₆

Average Mass

378.4650 Da

Monoisotopic Mass

378.20424 Da

IUPAC Name

(1S,4S,8R,9R,12S,13S,14S,16S,18R)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-2-one

Traditional Name

(1S,4S,8R,9R,12S,13S,14S,16S,18R)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-2-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@@]12C[C@@H](C[C@H](O)[C@@H]31)C(=C)[C@H]2O

InChI Identifier

InChI=1S/C21H30O6/c1-10-11-7-12(22)14-20(8-11,16(10)23)18(24)27-13-5-6-19(2,3)15-17(25-4)26-9-21(13,14)15/h11-17,22-23H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16-,17-,20+,21+/m1/s1

InChI Key

QOLMPFBXPYUXBJ-LRTMWTAQSA-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
Isodon japonicus	LOTUS Database	35616633
Isodon nervosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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
logP	1.01	ChemAxon
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.1 m³·mol⁻¹	ChemAxon
Polarizability	39.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

102034412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang JX, He ZA, Chen ZY, Wang YX, Bai SP, Sun HD: Cytotoxic ent-kaurane diterpenoids from Isodon macrophyllus. J Asian Nat Prod Res. 2009 Aug;11(8):693-7. doi: 10.1080/10286020802361271. [PubMed:20183309 ]
LOTUS database [Link]

Showing NP-Card for (1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one (NP0219273)

MOL for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

3D MOL for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

3D SDF for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

3D-SDF for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

PDB for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

3D PDB for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

SMILES for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

INCHI for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

Structure for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)

3D Structure for NP0219273 ((1s,4s,8r,9r,12s,13s,14s,16s,18r)-14,18-dihydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecan-2-one)