NP-MRD: Showing NP-Card for 12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate (NP0326339)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 07:48:13 UTC

Updated at

2022-09-12 07:48:14 UTC

NP-MRD ID

NP0326339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate

Description

12',15'-Bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-2'-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate is found in Junceella juncea. 12',15'-Bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-2'-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241517172D          

 39 42  0  0  0  0            999 V2000
    3.9367    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    4.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    3.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    4.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    4.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194    2.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -0.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    0.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    2.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.3339    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END


  Mrv1533004241517172D          

 39 42  0  0  0  0            999 V2000
    3.9367    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    4.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    3.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    4.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    4.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194    2.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -0.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    0.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    2.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.3339    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(=O)OC2C=C(CO)C=CC(OC(C)=O)C3(C)C(O)C(OC(C)=O)C(O)C4(CO4)C3C(OC(C)=O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O13/c1-11-23(33)39-17-8-15(9-27)6-7-16(36-12(2)28)24(5)19(22(26(11,17)34)38-14(4)30)25(10-35-25)21(32)18(20(24)31)37-13(3)29/h6-8,11,16-22,27,31-32,34H,9-10H2,1-5H3

> <INCHI_KEY>
JSWVJKXNZNIPHT-UHFFFAOYSA-N

> <FORMULA>
C26H34O13

> <MOLECULAR_WEIGHT>
554.545

> <EXACT_MASS>
554.199941155

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.41799805506967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-12'-yl acetate

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-2.242634461

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.899558314678028

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21602968255572

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7467573802635545

> <JCHEM_POLAR_SURFACE_AREA>
198.64999999999998

> <JCHEM_REFRACTIVITY>
128.1784

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-12'-yl acetate

> <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       7.348   0.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.930   2.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.735   1.553   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.042   0.178   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.030   2.922   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.114   4.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.026   5.554   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.314   6.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.227   7.936   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.852   8.629   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.689   5.705   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.977   6.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.353   5.856   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.640   6.701   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.553   8.238   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.178   8.931   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.841   9.083   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.440   4.319   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.728   5.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.815   3.626   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.103   4.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.902   2.088   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.278   1.395   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.365  -0.143   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.740  -0.836   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.077  -0.987   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.615   1.244   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.702  -0.294   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.239   1.937   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.546   0.562   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.702   1.849   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.152   3.474   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.777   4.167   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.154   2.955   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.576   1.786   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.752   0.256   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.164   2.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.489   3.323   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.784   2.490   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   32                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29   31                                                       
CONECT   31   30   29                                                       
CONECT   32   29   18   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33    2    6   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
12',15'-Bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-2'-yl acetic acid	Generator
12',15'-Bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₄O₁₃

Average Mass

554.5450 Da

Monoisotopic Mass

554.19994 Da

IUPAC Name

2',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-12'-yl acetate

Traditional Name

2',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-12'-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C(=O)OC2C=C(CO)C=CC(OC(C)=O)C3(C)C(O)C(OC(C)=O)C(O)C4(CO4)C3C(OC(C)=O)C12O

InChI Identifier

InChI=1S/C26H34O13/c1-11-23(33)39-17-8-15(9-27)6-7-16(36-12(2)28)24(5)19(22(26(11,17)34)38-14(4)30)25(10-35-25)21(32)18(20(24)31)37-13(3)29/h6-8,11,16-22,27,31-32,34H,9-10H2,1-5H3

InChI Key

JSWVJKXNZNIPHT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Junceella juncea	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
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
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	0.64	ALOGPS
logP	-2.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.18 m³·mol⁻¹	ChemAxon
Polarizability	53.42 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 12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate (NP0326339)

MOL for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D MOL for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D SDF for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D-SDF for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

PDB for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D PDB for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

SMILES for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

INCHI for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

Structure for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)

3D Structure for NP0326339 (12',15'-bis(acetyloxy)-3',14',16'-trihydroxy-9'-(hydroxymethyl)-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-2'-yl acetate)