NP-MRD: Showing NP-Card for (1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate (NP0179364)

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Record Information

Version

2.0

Created at

2022-09-03 17:32:07 UTC

Updated at

2022-09-03 17:32:07 UTC

NP-MRD ID

NP0179364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate

Description

(1R,2R,4S,6R,9E,11S,12S)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]Pentadeca-9,14-dien-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. (1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate is found in Nigella sativa. Based on a literature review very few articles have been published on (1R,2R,4S,6R,9E,11S,12S)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]Pentadeca-9,14-dien-2-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219322D          

 50 55  0  0  1  0            999 V2000
    2.9904    1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.5026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6992    0.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    1.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0334   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    0.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8000   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1525   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5271   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1674   -2.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -2.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0222   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
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 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 27  1  6  0  0  0
 14 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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 38 43  1  0  0  0  0
 34 44  1  0  0  0  0
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 45 47  1  0  0  0  0
 48 47  1  6  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
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   -3.2330    2.4950   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.2950   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701    2.1125   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3273    1.9117   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    0.8756   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 52  1  0
  1 53  1  0
  3 54  1  0
  4 55  1  1
  9 56  1  0
 10 57  1  0
 11 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 33 77  1  1
 34 78  1  6
 44 83  1  0
 44 84  1  0
 46 85  1  0
 46 86  1  0
 46 87  1  0
 48 88  1  6
 49 89  1  0
 49 90  1  0
 50 91  1  0
 50 92  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 43 82  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
M  END


  Mrv1652309032219322D          

 50 55  0  0  1  0            999 V2000
    2.9904    1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.5026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6992    0.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    1.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0334   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272   -0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    0.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -3.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -4.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -4.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.9106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1004   -1.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1317   -2.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -2.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -3.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -5.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -2.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1674   -2.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -2.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -1.4881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0222   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 27  1  6  0  0  0
 14 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
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 48 47  1  6  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C/[C@H](OC(=O)C2=CC=CN=C2)[C@@]2(COC(=O)C3=CC=CC=C3)CC=C([C@@H]2[C@@H](C[C@]2(C)O[C@@H]2CC1)OC(=O)C1=CC=CN=C1)C(C)(C)OO

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N2O9/c1-25-14-15-31-38(4,49-31)21-30(47-35(43)27-12-8-18-40-22-27)33-29(37(2,3)50-45)16-17-39(33,24-46-34(42)26-10-6-5-7-11-26)32(20-25)48-36(44)28-13-9-19-41-23-28/h5-13,16,18-20,22-23,30-33,45H,14-15,17,21,24H2,1-4H3/b25-20+/t30-,31-,32+,33-,38+,39+/m1/s1

> <INCHI_KEY>
FDAHWIIHUAQTGL-DQYOSEIYSA-N

> <FORMULA>
C39H42N2O9

> <MOLECULAR_WEIGHT>
682.77

> <EXACT_MASS>
682.28903094

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.63724883032813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,6R,9E,11S,12S)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0^{4,6}]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
5.667757765666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.698894051049557

> <JCHEM_PKA_STRONGEST_BASIC>
3.5408161875827227

> <JCHEM_POLAR_SURFACE_AREA>
146.67000000000004

> <JCHEM_REFRACTIVITY>
183.9576

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,6R,9E,11S,12S)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0^{4,6}]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.582   2.114   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.162   0.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.114  -0.579   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.760  -0.938   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.772   0.223   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.272   1.680   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.761   1.975   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.284   2.841   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.785   4.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.796   5.458   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.308   5.162   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.807   3.706   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.796   2.545   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.291  -2.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.396  -1.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.877  -1.731   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.982  -0.658   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.605   0.836   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.464  -1.078   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.568  -0.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.050  -0.425   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.427  -1.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.322  -2.991   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.841  -2.571   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.721  -2.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.618  -4.493   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.125  -4.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.552  -6.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.982  -6.872   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.123  -5.727   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.980  -7.729   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.717  -9.246   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.305  -3.566   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.787  -3.303   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.846  -4.842   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.542  -5.662   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.180  -4.943   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.601  -7.201   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.297  -8.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.355  -9.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.717 -10.279   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.021  -9.459   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.963  -7.920   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.801  -4.486   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.284  -4.223   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.179  -5.296   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.766  -3.960   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.753  -2.778   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.775  -1.438   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.716   0.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4   15   25   33                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   14   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31                                                            
CONECT   33   27   14   34                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   34   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   45   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49    2                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4S,6R,9E,11S,12S)-12-[(Benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0,]pentadeca-9,14-dien-2-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₉H₄₂N₂O₉

Average Mass

682.7700 Da

Monoisotopic Mass

682.28903 Da

IUPAC Name

(1R,2R,4S,6R,9E,11S,12S)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0^{4,6}]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate

Traditional Name

(1R,2R,4S,6R,9E,11S,12S)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0^{4,6}]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

C\C1=C/[C@H](OC(=O)C2=CC=CN=C2)[C@@]2(COC(=O)C3=CC=CC=C3)CC=C([C@@H]2[C@@H](C[C@]2(C)O[C@@H]2CC1)OC(=O)C1=CC=CN=C1)C(C)(C)OO

InChI Identifier

InChI=1S/C39H42N2O9/c1-25-14-15-31-38(4,49-31)21-30(47-35(43)27-12-8-18-40-22-27)33-29(37(2,3)50-45)16-17-39(33,24-46-34(42)26-10-6-5-7-11-26)32(20-25)48-36(44)28-13-9-19-41-23-28/h5-13,16,18-20,22-23,30-33,45H,14-15,17,21,24H2,1-4H3/b25-20+/t30-,31-,32+,33-,38+,39+/m1/s1

InChI Key

FDAHWIIHUAQTGL-DQYOSEIYSA-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
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Hydroperoxide
Alkyl hydroperoxide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Peroxol
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	5.67	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	146.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	183.96 m³·mol⁻¹	ChemAxon
Polarizability	69.64 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

Not Available

Chemspider ID

16738218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11296902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate (NP0179364)

MOL for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

3D MOL for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

3D SDF for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

3D-SDF for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

PDB for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

3D PDB for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

SMILES for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

INCHI for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

Structure for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)

3D Structure for NP0179364 ((1r,2r,4s,6r,9e,11s,12s)-12-[(benzoyloxy)methyl]-15-(2-hydroperoxypropan-2-yl)-4,9-dimethyl-2-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.0⁴,⁶]pentadeca-9,14-dien-11-yl pyridine-3-carboxylate)