NP-MRD: Showing NP-Card for jussiaeiine D (NP0029068)

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Record Information

Version

2.0

Created at

2021-06-19 20:47:03 UTC

Updated at

2021-06-29 23:56:13 UTC

NP-MRD ID

NP0029068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jussiaeiine D

Provided By

JEOL Database JEOL Logo

Description

jussiaeiine D is found in Ulex airensis, Ulex australis, Ulex densus, Ulex minor, Ulex parviflorus and Ulex jussiaei. jussiaeiine D was first documented in 2000 (Maximo, P., et al.). Based on a literature review very few articles have been published on Jussiaeiine D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122473D          

 45 47  0  0  0  0            999 V2000
    0.1253    2.0777    3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.5312    4.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.6737    3.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.1205    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.7468    2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0279    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.4316    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.7140    0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1527    0.5530   -0.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4165    0.2562   -2.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3419    1.5367   -2.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5610    2.4711   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.3834   -1.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6983   -0.7293   -3.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0370   -1.4165   -2.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8644   -2.6347   -1.9910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1472   -3.1775   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -2.2546   -0.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8146   -1.6103   -0.9820 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1454   -1.3079    0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3239    0.4158    2.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    2.7455    4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.2932    3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6745    2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.3622    4.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -1.1996    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7030    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.4523   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.3445   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    0.9370   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.4660   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3175   -3.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.0071   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    3.2850   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.3374   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -1.3789   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.1780   -3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.7135   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.7095   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -3.4108   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -2.4854   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.6068   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -3.1717   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.2345    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.6268    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 21  2  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  6  0  0  0
  4  3  1  0  0  0  0
 11 12  1  0  0  0  0
 19 13  1  0  0  0  0
 21  7  1  0  0  0  0
  7  6  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 18  1  0  0  0  0
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 13 35  1  1  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  4 25  1  0  0  0  0
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  5 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  6  0  0  0
 20 44  1  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  6  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 17 41  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.1253    2.0777    3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.5312    4.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.6737    3.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.1205    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.7468    2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0279    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.4316    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.7140    0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1527    0.5530   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.2562   -2.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3419    1.5367   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.4711   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.3834   -1.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6983   -0.7293   -3.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.4165   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -2.6347   -1.9910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1472   -3.1775   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -2.2546   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.6103   -0.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.3079    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    0.4158    2.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    2.7455    4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.2932    3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6745    2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.3622    4.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -1.1996    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7030    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.4523   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.3445   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    0.9370   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.4660   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3175   -3.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.0071   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    3.2850   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.3374   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -1.3789   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.1780   -3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.7135   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6617   -2.4854   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 21  2  0
  3  2  1  0
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  8  9  1  0
  8 28  1  6
  4  3  1  0
 11 12  1  0
 19 13  1  0
 21  7  1  0
  7  6  2  0
  8 20  1  0
  9 10  1  0
 10 13  1  0
 19 18  1  0
 13 14  1  0
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  4 25  1  0
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  1 22  1  0
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 17 41  1  0
M  END


  Mrv1652306192122473D          

 45 47  0  0  0  0            999 V2000
    0.1253    2.0777    3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.5312    4.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.6737    3.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.1205    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.7468    2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0279    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.4316    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.7140    0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1527    0.5530   -0.7751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4165    0.2562   -2.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3419    1.5367   -2.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6983   -0.7293   -3.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0370   -1.4165   -2.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8644   -2.6347   -1.9910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1472   -3.1775   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -2.2546   -0.7079 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1454   -1.3079    0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3239    0.4158    2.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    2.7455    4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.2932    3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6745    2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.3622    4.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -1.1996    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7030    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.4523   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.3445   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0254   -0.4660   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3175   -3.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3052   -3.4108   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -2.4854   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0403   -2.2345    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.6268    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 21  2  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  6  0  0  0
  4  3  1  0  0  0  0
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 21  7  1  0  0  0  0
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  7  8  1  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 11 32  1  0  0  0  0
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 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  6  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=N2)C([H])([H])N2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O3/c1-21-16-4-2-3-14(17-16)11-7-12(10-19)15-6-5-13(20)9-18(15)8-11/h2-4,11-13,15,19-20H,5-10H2,1H3/t11-,12-,13+,15-/m1/s1

> <INCHI_KEY>
WUPLEXBYYUOWQF-GUIRCDHDSA-N

> <FORMULA>
C16H24N2O3

> <MOLECULAR_WEIGHT>
292.379

> <EXACT_MASS>
292.178692641

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70903499308389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R,9S,9aR)-9-(hydroxymethyl)-7-(6-methoxypyridin-2-yl)-octahydro-1H-quinolizin-3-ol

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.7713436386666667

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.532327167214032

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.774414346866052

> <JCHEM_PKA_STRONGEST_BASIC>
8.36976485561505

> <JCHEM_POLAR_SURFACE_AREA>
65.82

> <JCHEM_REFRACTIVITY>
80.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R,9S,9aR)-9-(hydroxymethyl)-7-(6-methoxypyridin-2-yl)-octahydro-1H-quinolizin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.1253    2.0777    3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.5312    4.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.6737    3.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.1205    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.7468    2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0279    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.4316    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.7140    0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1527    0.5530   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.2562   -2.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3419    1.5367   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.4711   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.3834   -1.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6983   -0.7293   -3.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.4165   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -2.6347   -1.9910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1472   -3.1775   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -2.2546   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.6103   -0.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.3079    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    0.4158    2.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    2.7455    4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.2932    3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6745    2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.3622    4.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -1.1996    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7030    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.4523   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.3445   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    0.9370   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.4660   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3175   -3.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.0071   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    3.2850   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.3374   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -1.3789   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.1780   -3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.7135   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.7095   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -3.4108   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -2.4854   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.6068   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -3.1717   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.2345    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.6268    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 21  2  0
  3  2  1  0
  6  5  1  0
  2  1  1  0
  5  4  2  0
 10 11  1  0
  8  9  1  0
  8 28  1  6
  4  3  1  0
 11 12  1  0
 19 13  1  0
 21  7  1  0
  7  6  2  0
  8 20  1  0
  9 10  1  0
 10 13  1  0
 19 18  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 19 20  1  0
 13 35  1  1
  7  8  1  0
 16 17  1  0
  4 25  1  0
  6 27  1  0
  5 26  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  6
 20 44  1  0
 20 45  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  6
 18 42  1  0
 18 43  1  0
 17 41  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.125   2.078   3.882  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.356   1.531   4.346  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.940   0.674   3.434  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.153   0.121   3.803  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.777  -0.747   2.915  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.166  -1.028   1.696  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.941  -0.432   1.401  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.253  -0.714   0.080  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.153   0.553  -0.775  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.417   0.256  -2.095  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.342   1.537  -2.940  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.561   2.471  -2.367  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.973  -0.383  -1.807  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.698  -0.729  -3.127  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.037  -1.417  -2.888  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.864  -2.635  -1.991  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.147  -3.178  -1.679  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.111  -2.255  -0.708  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.815  -1.610  -0.982  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.145  -1.308   0.301  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.324   0.416   2.260  0.00  0.00           N+0
HETATM   22  H   UNK     0      -0.256   2.745   4.661  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.623   1.293   3.722  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.272   2.675   2.975  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.601   0.362   4.760  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.730  -1.200   3.169  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.643  -1.703   0.993  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.850  -1.452  -0.474  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.626   1.345  -0.225  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.159   0.937  -0.987  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.025  -0.466  -2.658  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.013   1.317  -3.960  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.329   2.007  -3.010  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.506   3.285  -2.897  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.593   0.337  -1.254  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.063  -1.379  -3.743  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.888   0.178  -3.710  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.490  -1.714  -3.841  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.741  -0.710  -2.430  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.305  -3.411  -2.527  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.662  -2.485  -1.229  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.748  -1.607  -0.089  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.959  -3.172  -0.124  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.040  -2.235   0.881  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.766  -0.627   0.901  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1                                                       
CONECT    3   21    2    4                                                  
CONECT    4    5    3   25                                                  
CONECT    5    6    4   26                                                  
CONECT    6    5    7   27                                                  
CONECT    7   21    6    8                                                  
CONECT    8    9   28   20    7                                             
CONECT    9    8   10   29   30                                             
CONECT   10   11    9   13   31                                             
CONECT   11   10   12   32   33                                             
CONECT   12   11   34                                                       
CONECT   13   19   10   14   35                                             
CONECT   14   13   15   36   37                                             
CONECT   15   14   16   38   39                                             
CONECT   16   15   18   17   40                                             
CONECT   17   16   41                                                       
CONECT   18   19   16   42   43                                             
CONECT   19   13   18   20                                                  
CONECT   20    8   19   44   45                                             
CONECT   21    3    7                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    0.1253    2.0777    3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.5312    4.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.6737    3.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.1205    3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.7468    2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0279    1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.4316    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.7140    0.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1527    0.5530   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.2562   -2.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3419    1.5367   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.4711   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -0.3834   -1.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6983   -0.7293   -3.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.4165   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -2.6347   -1.9910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1472   -3.1775   -1.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -2.2546   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.6103   -0.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.3079    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    0.4158    2.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    2.7455    4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.2932    3.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.6745    2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.3622    4.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -1.1996    3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7030    0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.4523   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.3445   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    0.9370   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.4660   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    1.3175   -3.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.0071   -3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    3.2850   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.3374   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -1.3789   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.1780   -3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.7135   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -0.7095   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -3.4108   -2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -2.4854   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.6068   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -3.1717   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.2345    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.6268    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 21  2  0
  3  2  1  0
  6  5  1  0
  2  1  1  0
  5  4  2  0
 10 11  1  0
  8  9  1  0
  8 28  1  6
  4  3  1  0
 11 12  1  0
 19 13  1  0
 21  7  1  0
  7  6  2  0
  8 20  1  0
  9 10  1  0
 10 13  1  0
 19 18  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 19 20  1  0
 13 35  1  1
  7  8  1  0
 16 17  1  0
  4 25  1  0
  6 27  1  0
  5 26  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  6
 20 44  1  0
 20 45  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  6
 18 42  1  0
 18 43  1  0
 17 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄N₂O₃

Average Mass

292.3790 Da

Monoisotopic Mass

292.17869 Da

IUPAC Name

(3S,7R,9S,9aR)-9-(hydroxymethyl)-7-(6-methoxypyridin-2-yl)-octahydro-1H-quinolizin-3-ol

Traditional Name

(3S,7R,9S,9aR)-9-(hydroxymethyl)-7-(6-methoxypyridin-2-yl)-octahydro-1H-quinolizin-3-ol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=N2)C([H])([H])N2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]12[H]

InChI Identifier

InChI=1S/C16H24N2O3/c1-21-16-4-2-3-14(17-16)11-7-12(10-19)15-6-5-13(20)9-18(15)8-11/h2-4,11-13,15,19-20H,5-10H2,1H3/t11-,12-,13+,15-/m1/s1

InChI Key

WUPLEXBYYUOWQF-GUIRCDHDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Ulex airensis	Plant	KNApSAcK
Ulex australis	Plant	KNApSAcK
Ulex densus	Plant	KNApSAcK
Ulex minor	Plant	KNApSAcK
Ulex parviflorus	LOTUS Database	35616633
Ulex parviflorus subsp. jussiaei	JEOL database	Maximo, P., et al, J. Nat. Prod. 63, 201 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lupinine-type alkaloids. These are lupin alkaloids with a structure based on the lupinine skeleton, which is a bicyclic compound consisting of a quinolizidine.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Lupin alkaloids

Sub Class

Lupinine-type alkaloids

Direct Parent

Lupinine-type alkaloids

Alternative Parents

Substituents

Lupinine
Quinolizidine
Quinolizine
Alkyl aryl ether
Aralkylamine
Piperidine
Pyridine
Heteroaromatic compound
1,3-aminoalcohol
1,2-aminoalcohol
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Azacycle
Organoheterocyclic compound
Ether
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Alcohol
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	0.91	ALOGPS
logP	0.77	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	8.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.32 m³·mol⁻¹	ChemAxon
Polarizability	32.71 Å³	ChemAxon
Number of Rings	3	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

554191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

638704

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maximo, P., et al. (2000). Maximo, P., et al, J. Nat. Prod. 63, 201 (2000). J. Nat. Prod..

Showing NP-Card for jussiaeiine D (NP0029068)

MOL for NP0029068 (jussiaeiine D)

3D MOL for NP0029068 (jussiaeiine D)

3D SDF for NP0029068 (jussiaeiine D)

3D-SDF for NP0029068 (jussiaeiine D)

PDB for NP0029068 (jussiaeiine D)

3D PDB for NP0029068 (jussiaeiine D)

SMILES for NP0029068 (jussiaeiine D)

INCHI for NP0029068 (jussiaeiine D)

Structure for NP0029068 (jussiaeiine D)

3D Structure for NP0029068 (jussiaeiine D)