NP-MRD: Showing NP-Card for nigellamine B3 (NP0042159)

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Record Information

Version

2.0

Created at

2021-06-20 23:53:34 UTC

Updated at

2021-06-30 00:17:05 UTC

NP-MRD ID

NP0042159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nigellamine B3

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,4S,6R,11S,12S)-12-[(hexanoyloxy)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. nigellamine B3 is found in Nigella sativa. nigellamine B3 was first documented in 2013 (Morikawa, T., et al.). Based on a literature review very few articles have been published on (1R,2R,4S,6R,11S,12S)-12-[(hexanoyloxy)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 3D SDF PDB SMILES InChI


  Mrv1652306212101533D          

 97101  0  0  0  0            999 V2000
   -4.6520   -1.5808   -4.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -2.3816   -4.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1663   -1.4847   -4.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9185   -2.2899   -4.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3459   -1.4311   -4.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2881   -0.3176   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.8185   -3.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.7539   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    0.2781   -0.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9171   -0.3463    0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2340   -1.1136    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0091   -1.0668    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.1129    2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    0.1457    3.5380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1880   -0.8586    4.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.0533    4.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    1.5002    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    1.5426    3.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    0.6513    1.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7392    2.1285    1.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4014    2.2366   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    2.3954   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    2.4916    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    2.3916   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.2356   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1024    2.2221   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    2.3667   -4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    2.5228   -3.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    2.5391   -2.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.0246    1.0785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2378    3.1623    2.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5175    3.8506    3.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    3.6831    2.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1809    1.3548    1.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5714    0.0438    2.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4520   -0.8514    3.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1848   -1.3987    0.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2663   -1.9361   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1115   -2.9473   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205   -2.2436   -5.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5187   -0.9808   -5.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.9607   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.8245   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.6232   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -2.1456   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.7486    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -0.5778    4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -0.8838    3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -1.8770    4.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.9475    4.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    0.2847    5.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.7847    4.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    1.9672    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.7091    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.5622    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    2.1230   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609    2.1017   -3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212    2.3610   -5.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    2.6860   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3128    3.2068    3.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    4.7798    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    4.1041    4.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    2.2281    3.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    1.1494    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    1.8164    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -0.5454    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    0.3002    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -1.8156    4.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -1.5609    4.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.1865    5.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -2.0559    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -2.4013    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4545   -1.3001   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -3.9936   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   -4.6520   -1.5808   -4.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -2.3816   -4.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.4847   -4.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -2.2899   -4.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -1.4311   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.3176   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.8185   -3.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.7539   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    0.2781   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.3463    0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2340   -1.1136    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -1.0668    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101533D          

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  9  8  1  0  0  0  0
 46 47  2  0  0  0  0
 31 32  1  1  0  0  0
 34 35  1  0  0  0  0
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 31 33  1  0  0  0  0
 47 96  1  0  0  0  0
 49 97  1  0  0  0  0
 45 94  1  0  0  0  0
 46 95  1  0  0  0  0
 29 78  1  0  0  0  0
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 26 76  1  0  0  0  0
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 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
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  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
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  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OOC(C1=C([H])C([H])([H])[C@@]2(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]([H])(OC(=O)C1=C([H])N=C([H])C([H])=C1[H])C([H])([H])[C@@]1(O[C@]1([H])C([H])([H])C([H])([H])\C(=C([H])/[C@]2([H])OC(=O)C1=C([H])C([H])=C([H])N=C1[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H48N2O9/c1-6-7-8-13-32(41)45-24-38-17-16-28(36(3,4)49-44)33(38)29(46-34(42)26-11-9-18-39-22-26)21-37(5)30(48-37)15-14-25(2)20-31(38)47-35(43)27-12-10-19-40-23-27/h9-12,16,18-20,22-23,29-31,33,44H,6-8,13-15,17,21,24H2,1-5H3/b25-20-/t29-,30-,31+,33-,37+,38+/m1/s1

> <INCHI_KEY>
YLQVZIPYGBZEBF-ZEUGQBPBSA-N

> <FORMULA>
C38H48N2O9

> <MOLECULAR_WEIGHT>
676.807

> <EXACT_MASS>
676.335981134

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.48581388743861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.6478251693333315

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.698894051049583

> <JCHEM_PKA_STRONGEST_BASIC>
3.5408161877835465

> <JCHEM_POLAR_SURFACE_AREA>
146.67000000000002

> <JCHEM_REFRACTIVITY>
181.71699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   -4.6520   -1.5808   -4.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -2.3816   -4.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3956   -0.1865    5.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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  6  7  2  0
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 35 85  1  0
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 11 63  1  0
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 32 81  1  0
 32 82  1  0
 32 83  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.652  -1.581  -4.999  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.402  -2.382  -4.672  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.166  -1.485  -4.598  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.919  -2.290  -4.221  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.346  -1.431  -4.171  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.288  -0.318  -3.154  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.695   0.819  -3.357  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.231  -0.754  -1.974  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.419   0.278  -0.985  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.917  -0.346   0.342  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.234  -1.114   0.012  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.009  -1.067   1.279  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.579  -0.113   2.120  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.106   0.146   3.538  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.188  -0.859   4.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.972   0.053   4.573  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.586   1.500   3.646  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.966   1.543   3.174  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.399   0.651   1.491  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.739   2.128   1.134  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.401   2.237  -0.147  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.744   2.395  -0.168  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.474   2.492   0.805  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.250   2.392  -1.557  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.620   2.236  -1.786  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.102   2.222  -3.093  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.195   2.367  -4.130  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.866   2.523  -3.945  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.423   2.539  -2.662  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.481   3.025   1.079  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.238   3.162   2.406  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.518   3.851   3.509  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.564   3.683   2.256  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.488   2.345   2.779  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.181   1.355   1.890  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.571   0.044   2.585  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.452  -0.851   3.089  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.518  -1.120   4.575  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.473  -1.428   2.354  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.185  -1.399   0.864  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.440  -1.208   0.171  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.050  -2.314  -0.320  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.676  -3.469  -0.197  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.266  -1.936  -1.071  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.605  -0.619  -1.392  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.763  -0.369  -2.126  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.544  -1.446  -2.514  0.00  0.00           C+0
HETATM   48  N   UNK     0       5.245  -2.731  -2.223  0.00  0.00           N+0
HETATM   49  C   UNK     0       4.112  -2.947  -1.509  0.00  0.00           C+0
HETATM   50  H   UNK     0      -5.521  -2.244  -5.065  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.853  -0.836  -4.223  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.547  -1.061  -5.957  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.547  -2.896  -3.715  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.256  -3.153  -5.437  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.341  -0.693  -3.860  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.009  -0.994  -5.567  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.766  -3.087  -4.959  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.078  -2.783  -3.255  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.215  -2.055  -3.934  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.519  -0.981  -5.155  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.146   0.961  -1.416  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.517   0.825  -0.844  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.818  -0.623  -0.776  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.056  -2.146  -0.306  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.828  -1.749   1.468  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.582  -0.578   4.984  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.048  -0.884   3.321  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.789  -1.877   4.069  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.533  -0.948   4.602  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.347   0.285   5.577  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.180   0.785   4.384  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.782   1.967   2.306  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.630   0.709   2.256  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.381   2.562   1.903  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.312   2.123  -0.954  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.161   2.102  -3.297  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.521   2.361  -5.166  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.350   2.686  -2.567  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.792   4.027   0.753  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.197   2.691   0.288  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.313   3.207   3.893  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.969   4.780   3.147  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.136   4.104   4.351  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.745   2.228   3.825  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.583   1.149   1.007  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.107   1.816   1.524  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.207  -0.545   1.913  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.228   0.300   3.428  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.743  -1.816   4.912  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.486  -1.561   4.837  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.396  -0.187   5.133  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.246  -2.056   2.884  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.186  -2.401   0.619  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.979   0.216  -1.093  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.046   0.644  -2.394  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.455  -1.300  -3.089  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.902  -3.994  -1.298  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1   53   54                                             
CONECT    3    4    2   55   56                                             
CONECT    4    5    3   57   58                                             
CONECT    5    6    4   59   60                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9   10    8   61   62                                             
CONECT   10   19   11    9   40                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   65                                                  
CONECT   13   12   19   14                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14   66   67   68                                             
CONECT   16   14   69   70   71                                             
CONECT   17   14   18                                                       
CONECT   18   17   72                                                       
CONECT   19   10   13   20   73                                             
CONECT   20   21   30   19   74                                             
CONECT   21   22   20                                                       
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   29                                                  
CONECT   25   26   24   75                                                  
CONECT   26   27   25   76                                                  
CONECT   27   28   26   77                                                  
CONECT   28   27   29                                                       
CONECT   29   24   28   78                                                  
CONECT   30   31   20   79   80                                             
CONECT   31   34   30   32   33                                             
CONECT   32   31   81   82   83                                             
CONECT   33   34   31                                                       
CONECT   34   31   33   35   84                                             
CONECT   35   36   34   85   86                                             
CONECT   36   35   37   87   88                                             
CONECT   37   36   39   38                                                  
CONECT   38   37   89   90   91                                             
CONECT   39   37   40   92                                                  
CONECT   40   41   10   39   93                                             
CONECT   41   42   40                                                       
CONECT   42   44   41   43                                                  
CONECT   43   42                                                            
CONECT   44   42   49   45                                                  
CONECT   45   44   46   94                                                  
CONECT   46   45   47   95                                                  
CONECT   47   48   46   96                                                  
CONECT   48   47   49                                                       
CONECT   49   44   48   97                                                  
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   49                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  202    0
END

RDKit          3D

97101  0  0  0  0  0  0  0  0999 V2000
   -4.6520   -1.5808   -4.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -2.3816   -4.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -1.4847   -4.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -2.2899   -4.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -1.4311   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.3176   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.8185   -3.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.7539   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    0.2781   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.3463    0.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2340   -1.1136    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -1.0668    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -0.1129    2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    0.1457    3.5380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1880   -0.8586    4.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.0533    4.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    1.5002    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    1.5426    3.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    0.6513    1.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7392    2.1285    1.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4014    2.2366   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    2.3954   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    2.4916    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    2.3916   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.2356   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1024    2.2221   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948    2.3667   -4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    2.5228   -3.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    2.5391   -2.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.0246    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    3.1623    2.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5175    3.8506    3.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    3.6831    2.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.3448    2.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1809    1.3548    1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.0438    2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -0.8514    3.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -1.1203    4.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.4284    2.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.3987    0.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4402   -1.2076    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -2.3140   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -3.4685   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9361   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.6190   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -0.3687   -2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -1.4458   -2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -2.7305   -2.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -2.9473   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205   -2.2436   -5.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -0.8363   -4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -1.0608   -5.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -2.8962   -3.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -3.1530   -5.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -0.6930   -3.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.9942   -5.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -3.0873   -4.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.7833   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -2.0546   -3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -0.9808   -5.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.9607   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.8245   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.6232   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -2.1456   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -1.7486    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -0.5778    4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -0.8838    3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889   -1.8770    4.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.9475    4.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    0.2847    5.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.7847    4.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    1.9672    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.7091    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    2.5622    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    2.1230   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609    2.1017   -3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212    2.3610   -5.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    2.6860   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    4.0274    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.6912    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    3.2068    3.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    4.7798    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    4.1041    4.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    2.2281    3.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    1.1494    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    1.8164    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -0.5454    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    0.3002    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -1.8156    4.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -1.5609    4.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.1865    5.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -2.0559    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -2.4013    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    0.2164   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    0.6440   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545   -1.3001   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -3.9936   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 36 37  1  0
 37 39  2  0
 31 34  1  0
 34 33  1  0
 28 27  2  0
 47 48  1  0
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 44 42  1  0
 37 38  1  0
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 42 41  1  0
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 42 43  2  0
 14 17  1  6
 44 45  2  0
 17 18  1  0
 20 21  1  0
 40 41  1  0
 48 49  2  0
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 31 30  1  0
 30 20  1  0
  8  6  1  0
 20 19  1  0
  6  5  1  0
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  5  4  1  0
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  1 50  1  0
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  1 52  1  0
 32 81  1  0
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 32 83  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,4S,6R,11S,12S)-12-[(Hexanoyloxy)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

C₃₈H₄₈N₂O₉

Average Mass

676.8070 Da

Monoisotopic Mass

676.33598 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OOC(C1=C([H])C([H])([H])[C@@]2(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]([H])(OC(=O)C1=C([H])N=C([H])C([H])=C1[H])C([H])([H])[C@@]1(O[C@]1([H])C([H])([H])C([H])([H])\C(=C([H])/[C@]2([H])OC(=O)C1=C([H])C([H])=C([H])N=C1[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H48N2O9/c1-6-7-8-13-32(41)45-24-38-17-16-28(36(3,4)49-44)33(38)29(46-34(42)26-11-9-18-39-22-26)21-37(5)30(48-37)15-14-25(2)20-31(38)47-35(43)27-12-10-19-40-23-27/h9-12,16,18-20,22-23,29-31,33,44H,6-8,13-15,17,21,24H2,1-5H3/b25-20-/t29-,30-,31+,33-,37+,38+/m1/s1

InChI Key

YLQVZIPYGBZEBF-ZEUGQBPBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nigella sativa	JEOL database	Morikawa, T., et al, Phytochem. Lett. 6, 198 (2013)

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
Fatty acid ester
Pyridine
Fatty acyl
Heteroaromatic compound
Carboxylic acid ester
Hydroperoxide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Alkyl hydroperoxide
Monocarboxylic acid or derivatives
Peroxol
Oxacycle
Organoheterocyclic compound
Azacycle
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen 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	5.23	ALOGPS
logP	5.65	ChemAxon
logS	-5.6	ALOGPS
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	15	ChemAxon
Refractivity	181.72 m³·mol⁻¹	ChemAxon
Polarizability	71.49 Å³	ChemAxon
Number of Rings	5	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

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

101727451

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morikawa, T., et al. (2013). Morikawa, T., et al, Phytochem. Lett. 6, 198 (2013) . Phytochem..

Showing NP-Card for nigellamine B3 (NP0042159)

MOL for NP0042159 (nigellamine B3)

3D MOL for NP0042159 (nigellamine B3)

3D SDF for NP0042159 (nigellamine B3)

3D-SDF for NP0042159 (nigellamine B3)

PDB for NP0042159 (nigellamine B3)

3D PDB for NP0042159 (nigellamine B3)

SMILES for NP0042159 (nigellamine B3)

INCHI for NP0042159 (nigellamine B3)

Structure for NP0042159 (nigellamine B3)

3D Structure for NP0042159 (nigellamine B3)