NP-MRD: Showing NP-Card for dotofide (NP0040960)

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Record Information

Version

2.0

Created at

2021-06-20 22:59:26 UTC

Updated at

2021-06-30 00:15:12 UTC

NP-MRD ID

NP0040960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dotofide

Provided By

JEOL Database JEOL Logo

Description

Dotofide belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. dotofide is found in Doto pinnatifida. dotofide was first documented in 2014 (PMID: 24689208). Based on a literature review very few articles have been published on Dotofide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100593D          

 59 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100593D          

 59 59  0  0  0  0            999 V2000
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   -3.6318   -1.5760   -3.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0365   -0.1736   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600   -1.7357   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -3.0002   -3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -1.8495   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -3.4706   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -4.8218   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -5.2181   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -4.2815   -3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -3.7757   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -4.3699    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -2.6900    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -2.4927   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.3701   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.1842   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    0.7201   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.2334   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    3.0439   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    1.9024   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    2.9774   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.5284   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.8503    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    4.3550    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    4.3842    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    0.2186    3.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    2.5800    5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8942    6.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.4972    4.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    0.0930    5.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    0.1637    6.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.7969    5.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  2  3  0  0  0
 18 20  2  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  2  3  0  0  0
 10 11  1  0  0  0  0
 24 25  1  0  0  0  0
  4  3  1  0  0  0  0
 24 26  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  6  0  0  0
  3  2  1  0  0  0  0
  6  8  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
  2  9  1  0  0  0  0
 15 16  2  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
  9  6  1  0  0  0  0
 21 22  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  9 41  1  6  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 14 49  1  0  0  0  0
 17 50  1  0  0  0  0
 23 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040960

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O2/c1-14(2)12-18(25)23-20(22)24-19(26)13-15(3)9-10-17-16(4)8-7-11-21(17,5)6/h12-13,17H,4,7-11H2,1-3,5-6H3,(H3,22,23,24,25,26)/b15-13+/t17-/m1/s1

> <INCHI_KEY>
HINVIOJVCPFUJR-LCJXNMAOSA-N

> <FORMULA>
C21H33N3O2

> <MOLECULAR_WEIGHT>
359.514

> <EXACT_MASS>
359.257277315

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.92802580586087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[(1E)-amino[(3-methylbut-2-enoyl)imino]methyl]-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.020830839

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.283742033209224

> <JCHEM_PKA_STRONGEST_BASIC>
2.767988000906803

> <JCHEM_POLAR_SURFACE_AREA>
84.55000000000001

> <JCHEM_REFRACTIVITY>
107.16219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(1E)-amino[(3-methylbut-2-enoyl)imino]methyl]-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
   -3.0706   -1.6263   -4.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -1.5760   -3.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7401   -3.1385   -1.6274 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1349   -3.5104   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.0312   -2.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5276   -0.8242   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    0.2479   -2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    1.3335   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    2.3744   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    1.3260   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    2.3756    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    3.5617   -0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    1.8465    0.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.5212    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.8613    1.9201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.7526    2.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    2.2995    3.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    3.4803    3.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.2157    4.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    1.3539    4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169    2.6556    5.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    0.1339    5.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -1.9841   -4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.3122   -5.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -0.8585   -4.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365   -0.1736   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600   -1.7357   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -3.0002   -3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -1.8495   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -3.4706   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -4.8218   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -5.2181   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0762   -3.7757   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -4.3699    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -2.6900    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -2.4927   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.3701   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.1842   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    0.7201   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.2334   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    3.0439   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    1.9024   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    2.9774   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.5284   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.8503    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    4.3550    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    4.3842    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    0.2186    3.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    2.5800    5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8942    6.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.4972    4.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    0.0930    5.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    0.1637    6.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.7969    5.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
 17 18  1  0
  2  1  2  3
 18 20  2  0
  5  4  1  0
 20 21  1  0
  9 10  1  0
 21 23  1  0
  5  6  1  0
 23 24  2  3
 10 11  1  0
 24 25  1  0
  4  3  1  0
 24 26  1  0
 11 12  1  0
  6  7  1  6
  3  2  1  0
  6  8  1  0
 12 14  2  0
 12 13  1  0
  2  9  1  0
 15 16  2  0
 14 15  1  0
 18 19  1  0
  9  6  1  0
 21 22  2  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  9 41  1  6
  1 27  1  0
  1 28  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 49  1  0
 17 50  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 19 51  1  0
 19 52  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      -3.071  -1.626  -4.833  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.632  -1.576  -3.613  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.048  -1.101  -3.406  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.880  -2.157  -2.681  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.200  -2.659  -1.405  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.740  -3.139  -1.627  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.741  -4.434  -2.478  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.135  -3.510  -0.258  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.896  -2.031  -2.358  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.528  -0.824  -1.454  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.694   0.248  -2.174  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.211   1.333  -1.229  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.240   2.374  -0.872  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.064   1.326  -0.791  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.683   2.376   0.064  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.390   3.562  -0.026  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.619   1.847   0.933  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.397   2.521   1.841  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.270   3.861   1.920  0.00  0.00           N+0
HETATM   20  N   UNK     0       3.175   1.753   2.522  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.010   2.300   3.466  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.102   3.480   3.775  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.806   1.216   4.113  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.824   1.354   4.987  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.417   2.656   5.452  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.477   0.134   5.584  0.00  0.00           C+0
HETATM   27  H   UNK     0      -2.056  -1.984  -4.978  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.612  -1.312  -5.720  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.531  -0.859  -4.360  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.037  -0.174  -2.821  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.860  -1.736  -2.427  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.074  -3.000  -3.355  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.214  -1.849  -0.664  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.802  -3.471  -0.978  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.723  -4.822  -2.597  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.339  -5.218  -1.999  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.151  -4.282  -3.481  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.076  -3.776  -0.353  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.654  -4.370   0.182  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.218  -2.690   0.463  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.942  -2.493  -2.654  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.433  -0.370  -1.037  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.939  -1.184  -0.601  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.272   0.720  -2.977  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.836  -0.233  -2.661  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.407   3.044  -1.721  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.194   1.902  -0.617  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.962   2.977  -0.004  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.735   0.528  -1.095  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.772   0.850   0.946  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.607   4.355   1.327  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.829   4.384   2.589  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.480   0.219   3.831  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.510   2.580   5.490  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.058   2.894   6.458  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.198   3.497   4.793  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.535   0.093   5.305  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.405   0.164   6.676  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.008  -0.797   5.247  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2    1    3    9                                                  
CONECT    3    4    2   29   30                                             
CONECT    4    5    3   31   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   35   36   37                                             
CONECT    8    6   38   39   40                                             
CONECT    9   10    2    6   41                                             
CONECT   10    9   11   42   43                                             
CONECT   11   10   12   44   45                                             
CONECT   12   11   14   13                                                  
CONECT   13   12   46   47   48                                             
CONECT   14   12   15   49                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17   15   18   50                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   51   52                                                  
CONECT   20   18   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   53                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   54   55   56                                             
CONECT   26   24   57   58   59                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

RDKit          3D

59 59  0  0  0  0  0  0  0  0999 V2000
   -3.0706   -1.6263   -4.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -1.5760   -3.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -1.1011   -3.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   -2.1567   -2.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.6588   -1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -3.1385   -1.6274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7414   -4.4338   -2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -3.5104   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.0312   -2.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5276   -0.8242   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    0.2479   -2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    1.3335   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    2.3744   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    1.3260   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    2.3756    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    3.5617   -0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    1.8465    0.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.5212    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.8613    1.9201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.7526    2.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    2.2995    3.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    3.4803    3.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.2157    4.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    1.3539    4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169    2.6556    5.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    0.1339    5.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -1.9841   -4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.3122   -5.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312   -0.8585   -4.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365   -0.1736   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600   -1.7357   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -3.0002   -3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139   -1.8495   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8023   -3.4706   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -4.8218   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -5.2181   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -4.2815   -3.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -3.7757   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -4.3699    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -2.6900    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -2.4927   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -0.3701   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.1842   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    0.7201   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.2334   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    3.0439   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    1.9024   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    2.9774   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.5284   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.8503    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    4.3550    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    4.3842    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    0.2186    3.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    2.5800    5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8942    6.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.4972    4.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5346    0.0930    5.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    0.1637    6.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.7969    5.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
 17 18  1  0
  2  1  2  3
 18 20  2  0
  5  4  1  0
 20 21  1  0
  9 10  1  0
 21 23  1  0
  5  6  1  0
 23 24  2  3
 10 11  1  0
 24 25  1  0
  4  3  1  0
 24 26  1  0
 11 12  1  0
  6  7  1  6
  3  2  1  0
  6  8  1  0
 12 14  2  0
 12 13  1  0
  2  9  1  0
 15 16  2  0
 14 15  1  0
 18 19  1  0
  9  6  1  0
 21 22  2  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  9 41  1  6
  1 27  1  0
  1 28  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 49  1  0
 17 50  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 19 51  1  0
 19 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₃N₃O₂

Average Mass

359.5140 Da

Monoisotopic Mass

359.25728 Da

IUPAC Name

(2E)-N-[(1E)-amino[(3-methylbut-2-enoyl)imino]methyl]-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enamide

Traditional Name

(2E)-N-[(1E)-amino[(3-methylbut-2-enoyl)imino]methyl]-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H33N3O2/c1-14(2)12-18(25)23-20(22)24-19(26)13-15(3)9-10-17-16(4)8-7-11-21(17,5)6/h12-13,17H,4,7-11H2,1-3,5-6H3,(H3,22,23,24,25,26)/b15-13+/t17-/m1/s1

InChI Key

HINVIOJVCPFUJR-LCJXNMAOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Doto pinnatifida	JEOL database	Putz, A., et al, Eur. J. Org. Chem. 2011, 3733.

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Acylguanidine
N-acyl-amine
Guanidine
N-acylimine
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid derivative
Organic 1,3-dipolar compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	4.01	ALOGPS
logP	4.02	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	2.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.16 m³·mol⁻¹	ChemAxon
Polarizability	42.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

26000638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145962830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Serra S, Cominetti AA, Lissoni V: Use of (S)-trans-gamma-monocyclofarnesol as a useful chiral building block for the stereoselective synthesis of diterpenic natural products. Nat Prod Commun. 2014 Mar;9(3):329-35. [PubMed:24689208 ]
Putz, A., et al. (2011). Putz, A., et al, Eur. J. Org. Chem. 2011, 3733.. Eur. J. Org. Chem..

Showing NP-Card for dotofide (NP0040960)

MOL for NP0040960 (dotofide)

3D MOL for NP0040960 (dotofide)

3D SDF for NP0040960 (dotofide)

3D-SDF for NP0040960 (dotofide)

PDB for NP0040960 (dotofide)

3D PDB for NP0040960 (dotofide)

SMILES for NP0040960 (dotofide)

INCHI for NP0040960 (dotofide)

Structure for NP0040960 (dotofide)

3D Structure for NP0040960 (dotofide)