NP-MRD: Showing NP-Card for lycobeline B (NP0041567)

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Record Information

Version

2.0

Created at

2021-06-20 23:26:55 UTC

Updated at

2021-06-30 00:16:09 UTC

NP-MRD ID

NP0041567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lycobeline B

Provided By

JEOL Database JEOL Logo

Description

N,N-Dimethyl-6-[(4abeta,8aalpha)-1,7beta-dimethyldecahydroquinoline-5beta-yl]-1-hexaneamine belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring. lycobeline B is found in Huperzia goebelii. lycobeline B was first documented in 2012 (Hirasawa, Y., et al.). Based on a literature review very few articles have been published on N,N-Dimethyl-6-[(4abeta,8aalpha)-1,7beta-dimethyldecahydroquinoline-5beta-yl]-1-hexaneamine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101263D          

 59 60  0  0  0  0            999 V2000
    1.3425    1.1724   -3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.7686   -2.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8071    1.9761   -1.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6709    1.6094   -0.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2460    2.8471    0.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0807    3.5086    0.4023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2847    2.5644    0.3041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6023    1.8460    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7863    0.8764    1.5113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5883   -0.2875    0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3418   -1.0455    0.7228 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3567   -1.8094    1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.9440   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1726   -0.1267    2.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5008   -1.3089    1.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0790   -2.0415   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101263D          

 59 60  0  0  0  0            999 V2000
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    1.1959    0.7686   -2.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1135    0.8484    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    2.5785    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    3.6046    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    4.2988    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    4.0187   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    3.1518    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.8420   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    2.5964    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    1.3002    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    1.4365    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    0.4782    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.1335   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -0.9550    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.3674    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -2.5226    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.1485    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.4760   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -1.3751   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -2.6844   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.7148    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.0750    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    1.4624    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    0.5834    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -0.4702    3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -2.0808    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -1.7464    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -1.7366   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.7968   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -2.5196   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -1.0229   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.8197   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.7492   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 15 14  1  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 20 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 17  1  0  0  0  0
  9 10  1  0  0  0  0
 17 16  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  1  0  0  0  0
 14  4  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
 14 47  1  1  0  0  0
  3  2  1  0  0  0  0
 20 57  1  6  0  0  0
  2 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 14  1  0  0  0  0
 11 13  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
  4 28  1  6  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 25  1  6  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H38N2/c1-16-14-17(10-7-5-6-8-12-20(2)3)18-11-9-13-21(4)19(18)15-16/h16-19H,5-15H2,1-4H3/t16-,17+,18-,19-/m1/s1

> <INCHI_KEY>
HGLGMSLCYPFSOU-FCGDIQPGSA-N

> <FORMULA>
C19H38N2

> <MOLECULAR_WEIGHT>
294.527

> <EXACT_MASS>
294.303499232

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
37.40690866373351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6-[(4aR,5S,7R,8aR)-1,7-dimethyl-decahydroquinolin-5-yl]hexyl}dimethylamine

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.394398040999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.057816464490015

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
94.10099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(4aR,5S,7R,8aR)-1,7-dimethyl-octahydro-2H-quinolin-5-yl]hexyl}dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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    0.2460    2.8471    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    3.5086    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    2.5644    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7863    0.8764    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -0.2875    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -1.0455    0.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -1.8094    1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.9440   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.9662    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9058    0.5783    1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.1267    2.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.3089    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -0.8886    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.0415   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.2796   -0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4880    0.1279   -1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.9165   -3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.3033   -4.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    1.6011   -4.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.0247   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    2.3752   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    2.7720   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    0.8484    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    2.5785    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    3.6046    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    4.2988    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    4.0187   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    3.1518    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8378    2.5964    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4208   -2.3674    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4259   -1.1485    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.4760   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -1.3751   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -2.6844   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.7148    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.0750    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    1.4624    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    0.5834    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -0.4702    3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -2.0808    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -1.7464    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -1.7366   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.7968   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -2.5196   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -1.0229   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.8197   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.7492   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
 15 14  1  0
  6  7  1  0
 15 16  1  0
  7  8  1  0
 20 18  1  0
  8  9  1  0
 18 17  1  0
  9 10  1  0
 17 16  1  0
 10 11  1  0
 20 21  1  0
 11 12  1  0
 14  4  1  0
  2  1  1  0
  4  3  1  0
 14 47  1  1
  3  2  1  0
 20 57  1  6
  2 21  1  0
 18 19  1  0
 20 14  1  0
 11 13  1  0
 15 48  1  0
 15 49  1  0
 17 52  1  0
 17 53  1  0
 16 50  1  0
 16 51  1  0
  4 28  1  6
  3 26  1  0
  3 27  1  0
  2 25  1  6
 21 58  1  0
 21 59  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 13 44  1  0
 13 45  1  0
 13 46  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       1.343   1.172  -3.825  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.196   0.769  -2.358  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.807   1.976  -1.506  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.671   1.609  -0.017  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.246   2.847   0.811  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.081   3.509   0.402  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.285   2.564   0.304  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.602   1.846   1.618  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.786   0.876   1.511  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.588  -0.288   0.525  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.342  -1.046   0.723  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.357  -1.809   1.971  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.108  -1.944  -0.409  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.994   0.966   0.497  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.906   0.578   1.984  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.173  -0.127   2.443  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.501  -1.309   1.545  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.644  -0.889   0.142  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.079  -2.042  -0.653  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.383  -0.280  -0.359  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.488   0.128  -1.844  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.135   1.917  -3.957  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.587   0.303  -4.445  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.409   1.601  -4.205  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.390   0.025  -2.295  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.139   2.375  -1.888  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.555   2.772  -1.621  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.114   0.848   0.075  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.157   2.579   1.867  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.039   3.605   0.759  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.308   4.299   1.129  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.954   4.019  -0.560  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.160   3.152   0.001  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.110   1.842  -0.499  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.838   2.596   2.383  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.726   1.300   1.983  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.681   1.437   1.211  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.002   0.478   2.510  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.599   0.134  -0.489  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.458  -0.955   0.582  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.421  -2.367   2.090  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.188  -2.523   2.009  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.426  -1.149   2.841  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.158  -2.476  -0.290  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.028  -1.375  -1.343  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.909  -2.684  -0.522  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.795   1.715   0.397  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.040  -0.075   2.149  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.771   1.462   2.614  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.009   0.583   2.442  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.049  -0.470   3.477  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.726  -2.081   1.645  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.442  -1.746   1.902  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.406  -1.737  -1.652  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.291  -2.797  -0.749  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.955  -2.520  -0.198  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.576  -1.023  -0.274  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.330   0.820  -1.981  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.689  -0.749  -2.470  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   21   25                                             
CONECT    3    4    2   26   27                                             
CONECT    4    5   14    3   28                                             
CONECT    5    4    6   29   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   35   36                                             
CONECT    9    8   10   37   38                                             
CONECT   10    9   11   39   40                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   41   42   43                                             
CONECT   13   11   44   45   46                                             
CONECT   14   15    4   47   20                                             
CONECT   15   14   16   48   49                                             
CONECT   16   15   17   50   51                                             
CONECT   17   18   16   52   53                                             
CONECT   18   20   17   19                                                  
CONECT   19   18   54   55   56                                             
CONECT   20   18   21   57   14                                             
CONECT   21   20    2   58   59                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
    1.3425    1.1724   -3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.7686   -2.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8071    1.9761   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    1.6094   -0.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2460    2.8471    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    3.5086    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    2.5644    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.8460    1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    0.8764    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -0.2875    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -1.0455    0.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -1.8094    1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.9440   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.9662    0.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9058    0.5783    1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.1267    2.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.3089    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -0.8886    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.0415   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.2796   -0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4880    0.1279   -1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.9165   -3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.3033   -4.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    1.6011   -4.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.0247   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    2.3752   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    2.7720   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    0.8484    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    2.5785    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    3.6046    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    4.2988    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    4.0187   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    3.1518    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.8420   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    2.5964    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    1.3002    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    1.4365    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021    0.4782    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.1335   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -0.9550    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -2.3674    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -2.5226    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.1485    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.4760   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -1.3751   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -2.6844   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.7148    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.0750    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    1.4624    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    0.5834    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -0.4702    3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -2.0808    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -1.7464    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -1.7366   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.7968   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -2.5196   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -1.0229   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.8197   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.7492   -2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
 15 14  1  0
  6  7  1  0
 15 16  1  0
  7  8  1  0
 20 18  1  0
  8  9  1  0
 18 17  1  0
  9 10  1  0
 17 16  1  0
 10 11  1  0
 20 21  1  0
 11 12  1  0
 14  4  1  0
  2  1  1  0
  4  3  1  0
 14 47  1  1
  3  2  1  0
 20 57  1  6
  2 21  1  0
 18 19  1  0
 20 14  1  0
 11 13  1  0
 15 48  1  0
 15 49  1  0
 17 52  1  0
 17 53  1  0
 16 50  1  0
 16 51  1  0
  4 28  1  6
  3 26  1  0
  3 27  1  0
  2 25  1  6
 21 58  1  0
 21 59  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
M  END

View in JSmol

Synonyms

Value	Source
N,N-Dimethyl-6-[(4abeta,8aalpha)-1,7b-dimethyldecahydroquinoline-5b-yl]-1-hexaneamine	Generator
N,N-Dimethyl-6-[(4abeta,8aalpha)-1,7β-dimethyldecahydroquinoline-5β-yl]-1-hexaneamine	Generator

Chemical Formula

C₁₉H₃₈N₂

Average Mass

294.5270 Da

Monoisotopic Mass

294.30350 Da

IUPAC Name

{6-[(4aR,5S,7R,8aR)-1,7-dimethyl-decahydroquinolin-5-yl]hexyl}dimethylamine

Traditional Name

{6-[(4aR,5S,7R,8aR)-1,7-dimethyl-octahydro-2H-quinolin-5-yl]hexyl}dimethylamine

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12[H]

InChI Identifier

InChI=1S/C19H38N2/c1-16-14-17(10-7-5-6-8-12-20(2)3)18-11-9-13-21(4)19(18)15-16/h16-19H,5-15H2,1-4H3/t16-,17+,18-,19-/m1/s1

InChI Key

HGLGMSLCYPFSOU-FCGDIQPGSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phlegmariurus goebelii	JEOL database	Hirasawa, Y., et al, Tetrahedron Lett. 53, 3971 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolidines

Sub Class

Not Available

Direct Parent

Quinolidines

Alternative Parents

Substituents

Quinolidine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.44	ALOGPS
logP	4.39	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.1 m³·mol⁻¹	ChemAxon
Polarizability	37.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

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

60195606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hirasawa, Y., et al. (2012). Hirasawa, Y., et al, Tetrahedron Lett. 53, 3971 (2012). Tetrahedron Lett.

Showing NP-Card for lycobeline B (NP0041567)

MOL for NP0041567 (lycobeline B)

3D MOL for NP0041567 (lycobeline B)

3D SDF for NP0041567 (lycobeline B)

3D-SDF for NP0041567 (lycobeline B)

PDB for NP0041567 (lycobeline B)

3D PDB for NP0041567 (lycobeline B)

SMILES for NP0041567 (lycobeline B)

INCHI for NP0041567 (lycobeline B)

Structure for NP0041567 (lycobeline B)

3D Structure for NP0041567 (lycobeline B)