NP-MRD: Showing NP-Card for (1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate (NP0207114)

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Record Information

Version

2.0

Created at

2022-09-05 03:35:57 UTC

Updated at

2022-09-05 03:35:57 UTC

NP-MRD ID

NP0207114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate

Description

(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]Pentadec-9-en-2-yl pyridine-3-carboxylate belongs to the class of organic compounds known as dolabellane and neodolabellane diterpenoids. These are diterpenoids with a structure based on the dolabellane skeleton (3a,6,10-trimethyl-1-(propan-2-yl)-cyclopenta[11]annulene) or the neodolabellane skeleton. (1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate is found in Nigella sativa. Based on a literature review very few articles have been published on (1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]Pentadec-9-en-2-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205352D          

 49 54  0  0  1  0            999 V2000
    3.4544   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -1.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6501   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -0.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2519    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9736   -5.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -5.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7703   -1.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 19  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  1  0  0  0
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 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
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 39 40  1  6  0  0  0
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 43 48  1  0  0  0  0
 39 49  1  0  0  0  0
 49  4  1  1  0  0  0
  7 49  1  0  0  0  0
M  END

     RDKit          3D

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  3 53  1  0
  3 54  1  0
  3 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  8 60  1  0
  8 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 49 93  1  6
 39 88  1  6
 38 86  1  0
 38 87  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 34 82  1  6
 33 80  1  0
 33 81  1  0
 32 78  1  0
 32 79  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 29 74  1  0
 19 69  1  6
 24 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 44 89  1  0
 45 90  1  0
 46 91  1  0
 48 92  1  0
M  END


  Mrv1652309052205352D          

 49 54  0  0  1  0            999 V2000
    3.4544   -3.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -1.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6501   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -0.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9843    0.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7374   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0653   -3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -1.7478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2987   -2.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -3.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -5.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -5.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 39 49  1  0  0  0  0
 49  4  1  1  0  0  0
  7 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C1CC[C@@]2(COC(=O)CC3=CC=CC=C3)[C@H]1[C@@H](C[C@]1(C)O[C@@H]1CC\C(C)=C\[C@@H]2OC(=O)C1=CC=CN=C1)OC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N2O7/c1-26(2)31-16-17-40(25-46-35(43)21-28-10-6-5-7-11-28)34(48-38(45)30-13-9-19-42-24-30)20-27(3)14-15-33-39(4,49-33)22-32(36(31)40)47-37(44)29-12-8-18-41-23-29/h5-13,18-20,23-24,32-34,36H,14-17,21-22,25H2,1-4H3/b27-20+/t32-,33-,34+,36-,39+,40+/m1/s1

> <INCHI_KEY>
ISDXMFLGMQJRBT-YOJNSCNXSA-N

> <FORMULA>
C40H44N2O7

> <MOLECULAR_WEIGHT>
664.799

> <EXACT_MASS>
664.314851765

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.62050126120215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0^{4,6}]pentadec-9-en-11-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
6.270137169999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.540818235836045

> <JCHEM_POLAR_SURFACE_AREA>
117.21000000000002

> <JCHEM_REFRACTIVITY>
184.71009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0^{4,6}]pentadec-9-en-11-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.448  -6.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924  -6.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.972  -7.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.351  -4.829   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.858  -4.452   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.755  -2.915   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.185  -2.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -1.270   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.599  -1.690   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.494  -0.617   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.871   0.877   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.988  -1.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.092   0.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.574  -0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.678   0.690   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.301   2.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.820   2.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.715   1.530   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.716  -0.897   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.704   0.264   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.204   1.721   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.715   2.016   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.192   2.882   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.691   4.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.680   5.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.168   5.203   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.669   3.747   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.680   2.586   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.362  -0.538   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.314   0.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.894   2.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.760   0.142   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.701  -1.397   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.723  -2.737   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.710  -3.919   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.192  -4.182   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.455  -5.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.675  -4.445   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.689  -3.262   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.158  -4.708   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.144  -5.891   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.661  -5.628   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.613  -7.336   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.095  -7.599   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.564  -9.045   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.551 -10.227   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       7.068  -9.964   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       7.599  -8.519   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.171  -3.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   19   49                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    7   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   34   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   39    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4S,6R,9E,11S,12S)-4,9-Dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0,]pentadec-9-en-2-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₄N₂O₇

Average Mass

664.7990 Da

Monoisotopic Mass

664.31485 Da

IUPAC Name

(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0^{4,6}]pentadec-9-en-11-yl pyridine-3-carboxylate

Traditional Name

(1S,2R,4S,6R,9E,11S,12S)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0^{4,6}]pentadec-9-en-11-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)=C1CC[C@@]2(COC(=O)CC3=CC=CC=C3)[C@H]1[C@@H](C[C@]1(C)O[C@@H]1CC\C(C)=C\[C@@H]2OC(=O)C1=CC=CN=C1)OC(=O)C1=CC=CN=C1

InChI Identifier

InChI=1S/C40H44N2O7/c1-26(2)31-16-17-40(25-46-35(43)21-28-10-6-5-7-11-28)34(48-38(45)30-13-9-19-42-24-30)20-27(3)14-15-33-39(4,49-33)22-32(36(31)40)47-37(44)29-12-8-18-41-23-29/h5-13,18-20,23-24,32-34,36H,14-17,21-22,25H2,1-4H3/b27-20+/t32-,33-,34+,36-,39+,40+/m1/s1

InChI Key

ISDXMFLGMQJRBT-YOJNSCNXSA-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
Nigella sativa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dolabellane and neodolabellane diterpenoids. These are diterpenoids with a structure based on the dolabellane skeleton (3a,6,10-trimethyl-1-(propan-2-yl)-cyclopenta[11]annulene) or the neodolabellane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Dolabellane and neodolabellane diterpenoids

Alternative Parents

Substituents

Dolabellane diterpenoid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tricarboxylic acid or derivatives
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	6.27	ChemAxon
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	117.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	184.71 m³·mol⁻¹	ChemAxon
Polarizability	70.62 Å³	ChemAxon
Number of Rings	6	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

C00057532

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

163193024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate (NP0207114)

MOL for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

3D MOL for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

3D SDF for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

3D-SDF for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

PDB for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

3D PDB for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

SMILES for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

INCHI for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

Structure for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)

3D Structure for NP0207114 ((1s,2r,4s,6r,9e,11s,12s)-4,9-dimethyl-12-{[(2-phenylacetyl)oxy]methyl}-15-(propan-2-ylidene)-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadec-9-en-11-yl pyridine-3-carboxylate)