NP-MRD: Showing NP-Card for (1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate (NP0266415)

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Record Information

Version

2.0

Created at

2022-09-08 10:45:21 UTC

Updated at

2022-09-08 10:45:22 UTC

NP-MRD ID

NP0266415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate

Description

(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. (1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate is found in Consolida glandulosa. Based on a literature review very few articles have been published on (1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl (2R)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082212452D          

 42 48  0  0  1  0            999 V2000
   -1.2423    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3020   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082212452D          

 42 48  0  0  1  0            999 V2000
   -1.2423    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4136   -0.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0427   -0.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4094   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.3416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -0.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2808   -0.3359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3971   -0.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5716   -1.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -2.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -0.4575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7302   -0.0373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6720    1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    1.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5649   -0.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    0.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4731    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497    0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7578    1.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172    0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151    1.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8603    2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098    2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -0.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6357   -0.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -2.0334    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  6  0  0  0
  6  5  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20  2  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 12 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0266415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1C[C@@]23[C@@H]4[C@@H]5C[C@@]67CC(=C)[C@@H]([C@@H](OC(C)=O)[C@]6(O)[C@H]2N5C[C@]4(C)[C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@]37O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41NO10/c1-8-13(2)25(36)42-19-11-29-21-18-10-28-9-14(3)20(24(31(28,29)38)41-17(6)35)23(40-16(5)34)30(28,37)26(29)32(18)12-27(21,7)22(19)39-15(4)33/h13,18-24,26,37-38H,3,8-12H2,1-2,4-7H3/t13-,18+,19-,20+,21-,22-,23-,24-,26+,27+,28+,29-,30+,31+/m1/s1

> <INCHI_KEY>
MYJFNJPQVVCTMB-TWUGUOIISA-N

> <FORMULA>
C31H41NO10

> <MOLECULAR_WEIGHT>
587.666

> <EXACT_MASS>
587.273046524

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
49.332133373811885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
0.1861201956666679

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.283784633018225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.564702249485677

> <JCHEM_PKA_STRONGEST_BASIC>
8.7509646500921

> <JCHEM_POLAR_SURFACE_AREA>
148.89999999999998

> <JCHEM_REFRACTIVITY>
142.30549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.319   0.776   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.728   0.554   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.371   1.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.077   1.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.643   1.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.202   1.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.372  -0.066   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.546  -1.242   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.231  -2.707   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.164  -1.998   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.324  -0.638   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.898  -1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.391  -0.627   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.741  -0.957   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.203  -1.750   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.067  -3.398   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.119  -4.408   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.161  -5.923   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.570  -3.893   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.060  -0.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.363  -0.070   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.254   1.904   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.798   3.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.796   4.612   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.312   3.724   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.129   0.314   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.921  -1.579   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.794   0.287   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.483   1.113   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.119   0.778   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.881   2.195   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.490   2.338   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.859   0.842   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.602   3.405   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.939   4.795   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.145   3.283   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.018   4.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.997  -0.583   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.520  -1.109   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.264  -2.483   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.804  -2.525   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.459  -3.796   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13   26                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   10   38                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12    4   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    2   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21    4   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   12    7   29                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   30    8   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-Tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0,.0,.0,.0,.0,]nonadecan-3-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₁H₄₁NO₁₀

Average Mass

587.6660 Da

Monoisotopic Mass

587.27305 Da

IUPAC Name

(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl (2R)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1C[C@@]23[C@@H]4[C@@H]5C[C@@]67CC(=C)[C@@H]([C@@H](OC(C)=O)[C@]6(O)[C@H]2N5C[C@]4(C)[C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@]37O

InChI Identifier

InChI=1S/C31H41NO10/c1-8-13(2)25(36)42-19-11-29-21-18-10-28-9-14(3)20(24(31(28,29)38)41-17(6)35)23(40-16(5)34)30(28,37)26(29)32(18)12-27(21,7)22(19)39-15(4)33/h13,18-24,26,37-38H,3,8-12H2,1-2,4-7H3/t13-,18+,19-,20+,21-,22-,23-,24-,26+,27+,28+,29-,30+,31+/m1/s1

InChI Key

MYJFNJPQVVCTMB-TWUGUOIISA-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
Consolida glandulosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Tetracarboxylic acid or derivatives
Azaspirodecane
Quinolizidine
Indolizidine
Isoindoline
Isoindole or derivatives
Alkaloid or derivatives
Indole or derivatives
Azepane
Fatty acid ester
Fatty acyl
Piperidine
N-alkylpyrrolidine
Pyrrolidine
Tertiary alcohol
Cyclic alcohol
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen 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	0.19	ChemAxon
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142.31 m³·mol⁻¹	ChemAxon
Polarizability	49.33 Å³	ChemAxon
Number of Rings	7	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

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Wikipedia Link

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METLIN ID

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PubChem Compound

163063203

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate (NP0266415)

MOL for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

3D MOL for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

3D SDF for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

3D-SDF for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

PDB for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

3D PDB for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

SMILES for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

INCHI for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

Structure for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)

3D Structure for NP0266415 ((1r,3r,4s,5r,8s,9r,10r,11r,14r,16s,17r,18r,19r)-4,10,19-tris(acetyloxy)-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2r)-2-methylbutanoate)