NP-MRD: Showing NP-Card for 15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine (NP0190958)

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Record Information

Version

2.0

Created at

2022-09-04 07:44:20 UTC

Updated at

2022-09-04 07:44:20 UTC

NP-MRD ID

NP0190958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine

Description

15-(1-Aminoethyl)-N,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-6-amine belongs to the class of organic compounds known as buxus alkaloids. These are alkaloids with a triterpenoid-steroid pregnane type structure with C-4 methyl groups, a 9beta,10beta-cycloartenol system, and a degraded C-20 side chain. Structurally, they are derivatives of either a 9beta,10beta-cyclo-4,4,14alpha-trimethyl-5alpha-pregnane or a 9(10->19)abeo 4,4,14alpha-trimethyl-5alpha-pregnane system. 15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine is found in Buxus sempervirens. 15-(1-Aminoethyl)-N,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-6-amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514052D          

 27 30  0  0  0  0            999 V2000
   -0.9330   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -0.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
   -6.8564   -0.2362   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    0.9030   -0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    0.5673    0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0638    1.7906    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.1753    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    0.6954    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    0.7657    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    0.3904    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.0514    1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.3875    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.6524    0.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2276   -1.9962   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.8912   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5995    1.1653   -0.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -0.7951   -1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0334   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.3733   -0.7070 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7274    1.7892   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    0.4006   -0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1006   -0.4671   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -0.9194   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    0.2161   -0.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7589   -0.2297   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -0.0642   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.6930    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452   -0.9878    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8852    0.0778    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8804   -0.6786   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124    1.6353    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -0.0387    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    2.3403    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893    2.4044    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    2.0145    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    0.3670    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1307    0.0854    2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    0.3956    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -1.3607    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -2.4019   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.0212    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -2.6872    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -1.9708   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5565   -0.7167    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    0.0541    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682    1.1142    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    1.1333   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    1.9950   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -1.8031   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420   -0.3558   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -0.5236   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.9372   -2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    1.8343    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.4565   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    2.3137   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.4548   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -1.3911   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.0522   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -1.5151    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -1.5024   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6301   -1.0027   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6845   -2.1894   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -2.2734    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
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 25 26  1  0
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 13 14  1  0
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 24  6  1  0
 21  8  1  0
 19 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  1
  4 33  1  0
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  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
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 12 41  1  0
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 17 51  1  0
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 27 68  1  0
 27 69  1  0
 14 45  1  6
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
M  END


  Mrv1533004251514052D          

 27 30  0  0  0  0            999 V2000
   -0.9330   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -1.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -0.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1CCC2=CC3=CCC4(C)C(CCC4(C)C3CCC2C1(C)C)C(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N2/c1-16(26)19-12-14-25(5)21-9-8-20-17(7-10-22(27-6)23(20,2)3)15-18(21)11-13-24(19,25)4/h11,15-16,19-22,27H,7-10,12-14,26H2,1-6H3

> <INCHI_KEY>
UJCULRQYCJZJQR-UHFFFAOYSA-N

> <FORMULA>
C25H42N2

> <MOLECULAR_WEIGHT>
370.625

> <EXACT_MASS>
370.33479936

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
46.660643652798356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-(1-aminoethyl)-N,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.374637311333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.937226070612054

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
117.19509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(1-aminoethyl)-N,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.742  -2.899   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.400  -3.656   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.926  -2.872   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.910  -1.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.236  -0.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.577  -1.306   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.772  -0.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.276  -0.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.131   0.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.668   0.520   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.350  -0.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.334   0.324   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.832  -1.277   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.894  -2.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.450  -3.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.495  -2.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.779  -3.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.959  -2.042   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.304  -3.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.806  -3.794   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.593  -2.846   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.267  -3.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.004  -4.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.558  -4.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.041  -0.323   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.819   1.201   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.472  -0.893   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    8   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    6   22                                                  
CONECT   22   21    3   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₂N₂

Average Mass

370.6250 Da

Monoisotopic Mass

370.33480 Da

IUPAC Name

15-(1-aminoethyl)-N,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine

Traditional Name

15-(1-aminoethyl)-N,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine

CAS Registry Number

Not Available

SMILES

CNC1CCC2=CC3=CCC4(C)C(CCC4(C)C3CCC2C1(C)C)C(C)N

InChI Identifier

InChI=1S/C25H42N2/c1-16(26)19-12-14-25(5)21-9-8-20-17(7-10-22(27-6)23(20,2)3)15-18(21)11-13-24(19,25)4/h11,15-16,19-22,27H,7-10,12-14,26H2,1-6H3

InChI Key

UJCULRQYCJZJQR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Buxus sempervirens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as buxus alkaloids. These are alkaloids with a triterpenoid-steroid pregnane type structure with C-4 methyl groups, a 9beta,10beta-cycloartenol system, and a degraded C-20 side chain. Structurally, they are derivatives of either a 9beta,10beta-cyclo-4,4,14alpha-trimethyl-5alpha-pregnane or a 9(10->19)abeo 4,4,14alpha-trimethyl-5alpha-pregnane system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Buxus alkaloids

Alternative Parents

Substituents

Abeo-9(10->19)-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Diterpenoid
Abeoabietane diterpenoid
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.48	ALOGPS
logP	4.37	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	10.94	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.2 m³·mol⁻¹	ChemAxon
Polarizability	46.66 Å³	ChemAxon
Number of Rings	4	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

85055214

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine (NP0190958)

MOL for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

3D MOL for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

3D SDF for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

3D-SDF for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

PDB for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

3D PDB for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

SMILES for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

INCHI for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

Structure for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)

3D Structure for NP0190958 (15-(1-aminoethyl)-n,7,7,12,16-pentamethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-amine)