NP-MRD: Showing NP-Card for (1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate (NP0307147)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 00:04:51 UTC

Updated at

2022-09-11 00:04:52 UTC

NP-MRD ID

NP0307147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate

Description

(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S,17S)-12,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadec-8-en-2-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate is found in Briareum excavatum. Based on a literature review very few articles have been published on (1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S,17S)-12,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadec-8-en-2-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309112202042D          

 36 38  0  0  1  0            999 V2000
    4.1643    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -1.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8394   -1.0774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770   -0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1821    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    0.1262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6472    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669   -1.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9618   -1.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943   -1.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3893   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7319   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -1.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2293   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967   -2.3462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1917   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -3.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -3.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.3918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0921   -0.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -0.1984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8568    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1008   -0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END


  Mrv1652309112202042D          

 36 38  0  0  1  0            999 V2000
    4.1643    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -1.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8394   -1.0774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770   -0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1821    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    0.1262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6472    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669   -1.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9618   -1.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943   -1.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3893   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7319   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -1.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2293   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967   -2.3462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1917   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -3.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -3.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.3918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0921   -0.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -0.1984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8568    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1008   -0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0307147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C(=O)O[C@@H]2\C=C(C)/CC[C@@H](OC(C)=O)[C@]3(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]3[C@@H](OC(C)=O)[C@@]12O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O10/c1-12-8-9-19(33-15(4)27)25(7)20(34-16(5)28)11-18(30)13(2)22(25)23(35-17(6)29)26(32)14(3)24(31)36-21(26)10-12/h10,13-14,18-23,30,32H,8-9,11H2,1-7H3/b12-10-/t13-,14-,18+,19-,20-,21-,22+,23-,25-,26-/m1/s1

> <INCHI_KEY>
VGLTWELLKWMPEH-WQJKSQLZSA-N

> <FORMULA>
C26H38O10

> <MOLECULAR_WEIGHT>
510.58

> <EXACT_MASS>
510.246497424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.614578083970436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S,17S)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl acetate

> <JCHEM_LOGP>
0.9373950056666671

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.860050829143063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.358827929351747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8607009184967804

> <JCHEM_POLAR_SURFACE_AREA>
145.66000000000003

> <JCHEM_REFRACTIVITY>
124.88109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S,17S)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.773   1.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.231  -0.088   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.565  -0.178   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.208  -1.278   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.666  -2.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034  -2.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.104  -0.473   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.807   0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.471   0.236   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.541   1.774   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.768  -0.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.698  -2.133   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.995  -2.963   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.363  -2.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.660  -3.084   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.433  -0.716   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.331  -2.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.628  -3.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.261  -4.380   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.558  -5.210   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.488  -6.748   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.785  -7.578   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.120  -7.456   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.893  -5.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.596  -4.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.229  -4.966   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.158  -6.505   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.931  -4.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.002  -2.598   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.905  -1.516   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.595  -0.140   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.887   1.228   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.118  -0.370   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.199   0.726   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.369  -1.890   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.655  -1.042   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   35                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12    6   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29    5   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S,17S)-12,14-Bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0,]heptadec-8-en-2-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₈O₁₀

Average Mass

510.5800 Da

Monoisotopic Mass

510.24650 Da

IUPAC Name

(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S,17S)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl acetate

Traditional Name

(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S,17S)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C(=O)O[C@@H]2\C=C(C)/CC[C@@H](OC(C)=O)[C@]3(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]3[C@@H](OC(C)=O)[C@@]12O)OC(C)=O

InChI Identifier

InChI=1S/C26H38O10/c1-12-8-9-19(33-15(4)27)25(7)20(34-16(5)28)11-18(30)13(2)22(25)23(35-17(6)29)26(32)14(3)24(31)36-21(26)10-12/h10,13-14,18-23,30,32H,8-9,11H2,1-7H3/b12-10-/t13-,14-,18+,19-,20-,21-,22+,23-,25-,26-/m1/s1

InChI Key

VGLTWELLKWMPEH-WQJKSQLZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Briareum excavatum	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
Briarane diterpenoid
Tetracarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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
logP	0.94	ChemAxon
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.88 m³·mol⁻¹	ChemAxon
Polarizability	51.61 Å³	ChemAxon
Number of Rings	3	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

162925477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate (NP0307147)

MOL for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

3D MOL for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

3D SDF for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

3D-SDF for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

PDB for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

3D PDB for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

SMILES for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

INCHI for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

Structure for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)

3D Structure for NP0307147 ((1r,2r,3r,4s,7r,8z,12r,13r,14r,16s,17s)-2,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadec-8-en-12-yl acetate)