NP-MRD: Showing NP-Card for (1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate (NP0277931)

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Record Information

Version

2.0

Created at

2022-09-09 02:46:38 UTC

Updated at

2022-09-09 02:46:38 UTC

NP-MRD ID

NP0277931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate

Description

12-Deoxyphorbol-13alpha-pentadecanoate belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. (1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate was first documented in 2019 (PMID: 29183156). Based on a literature review very few articles have been published on 12-Deoxyphorbol-13alpha-pentadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092204462D          

 41 44  0  0  1  0            999 V2000
   -4.6670  -11.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133  -10.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506  -11.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969  -10.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342  -10.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805  -10.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178  -10.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360  -10.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987  -10.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524  -10.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151  -10.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240  -11.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867  -11.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405  -10.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032  -11.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  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
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  9 10  1  0  0  0  0
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 39 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092204462D          

 41 44  0  0  1  0            999 V2000
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   -4.0133  -10.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506  -11.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969  -10.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342  -10.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805  -10.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178  -10.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360  -10.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987  -10.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524  -10.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151  -10.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240  -11.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867  -11.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405  -10.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032  -11.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121  -12.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569  -10.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196  -11.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8051  -11.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083  -12.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9938  -13.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261  -12.3841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7554  -13.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406  -11.6215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2330  -11.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066  -11.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6280  -11.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3353  -11.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541  -12.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398  -13.2425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1159  -13.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610  -14.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1924  -14.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223  -14.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854  -15.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446  -13.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263  -13.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9374  -10.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4341  -10.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -9.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758   -9.7066    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  1  0  0  0  0
  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 22 20  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 36  1  1  0  0  0
 37 30  1  0  0  0  0
 22 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 18  1  0  0  0  0
 38 39  1  1  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0277931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-29(37)41-34-21-25(3)35(40)27(30(34)32(34,4)5)20-26(23-36)22-33(39)28(35)19-24(2)31(33)38/h19-20,25,27-28,30,36,39-40H,6-18,21-23H2,1-5H3/t25-,27+,28-,30-,33-,34+,35-/m1/s1

> <INCHI_KEY>
YDMZHXURMCTAAV-XDXXCMHKSA-N

> <FORMULA>
C35H56O6

> <MOLECULAR_WEIGHT>
572.827

> <EXACT_MASS>
572.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.31557189530082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl pentadecanoate

> <JCHEM_LOGP>
6.728949373

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007139468928134

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57463336323649

> <JCHEM_PKA_STRONGEST_BASIC>
-2.73161300855332

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
163.5051

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.712 -21.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.492 -20.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.068 -20.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.848 -19.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.424 -20.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.204 -19.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.780 -19.972   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.440 -19.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.864 -19.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.084 -18.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.508 -19.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.712 -20.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.135 -21.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.356 -20.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.779 -21.029   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.983 -22.555   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.000 -20.089   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.423 -20.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.836 -22.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.775 -23.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.188 -24.744   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.302 -23.117   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.610 -24.493   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.889 -21.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.368 -21.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.626 -22.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.972 -21.407   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.293 -22.200   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.714 -23.691   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.568 -24.719   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.016 -25.242   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.794 -26.243   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.159 -26.955   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.415 -26.928   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.159 -28.447   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -25.829   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.049 -24.464   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.950 -20.473   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.010 -19.253   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.719 -17.886   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.968 -18.119   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   38   39                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   37                                             
CONECT   23   22                                                            
CONECT   24   22   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   22                                                  
CONECT   38   24   18   39                                                  
CONECT   39   38   18   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
12-Deoxyphorbol-13a-pentadecanoate	Generator
12-Deoxyphorbol-13a-pentadecanoic acid	Generator
12-Deoxyphorbol-13alpha-pentadecanoic acid	Generator
12-Deoxyphorbol-13α-pentadecanoate	Generator
12-Deoxyphorbol-13α-pentadecanoic acid	Generator

Chemical Formula

C₃₅H₅₆O₆

Average Mass

572.8270 Da

Monoisotopic Mass

572.40769 Da

IUPAC Name

(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl pentadecanoate

Traditional Name

(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C

InChI Identifier

InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-29(37)41-34-21-25(3)35(40)27(30(34)32(34,4)5)20-26(23-36)22-33(39)28(35)19-24(2)31(33)38/h19-20,25,27-28,30,36,39-40H,6-18,21-23H2,1-5H3/t25-,27+,28-,30-,33-,34+,35-/m1/s1

InChI Key

YDMZHXURMCTAAV-XDXXCMHKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	6.73	ChemAxon
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	163.51 m³·mol⁻¹	ChemAxon
Polarizability	70.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

17614056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16681404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang YL, Zhao JC, Liang JH, Tian XG, Huo XK, Feng L, Ning J, Wang C, Zhang BJ, Chen G, Li N, Sun CP: A bioactive new protostane-type triterpenoid from Alisma plantago-aquatica subsp. orientale (Sam.) Sam. Nat Prod Res. 2019 Mar;33(6):776-781. doi: 10.1080/14786419.2017.1408106. Epub 2017 Nov 28. [PubMed:29183156 ]
LOTUS database [Link]

Showing NP-Card for (1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate (NP0277931)

MOL for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

3D MOL for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

3D SDF for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

3D-SDF for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

PDB for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

3D PDB for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

SMILES for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

INCHI for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

Structure for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)

3D Structure for NP0277931 ((1r,2s,6r,10s,11r,13s,15r)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl pentadecanoate)