NP-MRD: Showing NP-Card for methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate (NP0159266)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 16:59:42 UTC

Updated at

2022-09-02 16:59:43 UTC

NP-MRD ID

NP0159266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate

Description

Methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-{[(2S,3S)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]Tetradeca-2,7-diene-8-carboxylate belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate is found in Melampodium americanum. Based on a literature review very few articles have been published on methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-{[(2S,3S)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]Tetradeca-2,7-diene-8-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022218592D          

 34 36  0  0  1  0            999 V2000
    2.6050   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    0.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    1.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.6696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8737    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    0.5318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0521    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -0.0465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6386   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -0.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4620    0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2535   -1.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -2.5251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4531   -2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -2.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -3.3238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2500   -3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -4.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.1291    0.0000 C   0  0  2  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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 21 34  1  0  0  0  0
 34  2  1  6  0  0  0
  6 34  1  0  0  0  0
M  END


  Mrv1652309022218592D          

 34 36  0  0  1  0            999 V2000
    2.6050   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    0.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    1.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.6696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8737    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    0.5318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0521    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -0.0465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6386   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -0.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4620    0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2535   -1.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -2.5251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4531   -2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -2.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -3.3238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2500   -3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -4.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.1291    0.0000 C   0  0  2  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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 21 34  1  0  0  0  0
 34  2  1  6  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159266

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O11/c1-9-7-14-16(10(2)20(26)33-14)19(34-22(28)23(5,29)11(3)31-12(4)24)17(25)13(21(27)30-6)8-15-18(9)32-15/h7-8,11,14-19,25,29H,2H2,1,3-6H3/b9-7+,13-8+/t11-,14+,15+,16+,17-,18-,19-,23-/m0/s1

> <INCHI_KEY>
SNMATYHYPYRPFK-BWLLOLDZSA-N

> <FORMULA>
C23H28O11

> <MOLECULAR_WEIGHT>
480.466

> <EXACT_MASS>
480.163161722

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.67804889440612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-{[(2S,3S)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0^{4,6}]tetradeca-2,7-diene-8-carboxylate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.5710230073333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.274682816285015

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.62966671781082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5579964494047056

> <JCHEM_POLAR_SURFACE_AREA>
158.18999999999997

> <JCHEM_REFRACTIVITY>
113.59870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-{[(2S,3S)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0^{4,6}]tetradeca-2,7-diene-8-carboxylate

> <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       4.863  -1.633   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.690  -0.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.126   1.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.635   1.484   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.315   2.078   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.613   1.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.098   1.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.633   0.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.247  -1.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.680   0.993   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.164   1.404   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.778  -0.087   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.392  -1.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.908  -1.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.522  -3.480   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.038  -3.891   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.620  -4.559   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.235  -6.050   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.810  -0.909   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.196   0.582   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.326  -1.321   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.940  -2.811   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.456  -3.223   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.358  -2.143   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.070  -4.714   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.579  -4.328   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.561  -5.099   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.684  -6.204   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.200  -6.616   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.782  -7.284   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.396  -8.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.495  -9.855   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.912  -9.186   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.228  -0.241   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-{[(2S,3S)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0,]tetradeca-2,7-diene-8-carboxylic acid	Generator

Chemical Formula

C₂₃H₂₈O₁₁

Average Mass

480.4660 Da

Monoisotopic Mass

480.16316 Da

IUPAC Name

methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-{[(2S,3S)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0^{4,6}]tetradeca-2,7-diene-8-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C/[C@H]2O[C@H]2\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)[C@H]\1O

InChI Identifier

InChI=1S/C23H28O11/c1-9-7-14-16(10(2)20(26)33-14)19(34-22(28)23(5,29)11(3)31-12(4)24)17(25)13(21(27)30-6)8-15-18(9)32-15/h7-8,11,14-19,25,29H,2H2,1,3-6H3/b9-7+,13-8+/t11-,14+,15+,16+,17-,18-,19-,23-/m0/s1

InChI Key

SNMATYHYPYRPFK-BWLLOLDZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melampodium americanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Sesquiterpenoid
Tetracarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
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	0.86	ALOGPS
logP	0.57	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	113.6 m³·mol⁻¹	ChemAxon
Polarizability	45.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

163193664

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate (NP0159266)

MOL for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

3D MOL for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

3D SDF for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

3D-SDF for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

PDB for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

3D PDB for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

SMILES for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

INCHI for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

Structure for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)

3D Structure for NP0159266 (methyl (1r,2e,4s,6r,7e,9s,10s,11r)-10-{[(2s,3s)-3-(acetyloxy)-2-hydroxy-2-methylbutanoyl]oxy}-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-2,7-diene-8-carboxylate)