NP-MRD: Showing NP-Card for Cyclobuxupaline C (NP0067687)

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Record Information

Version

2.0

Created at

2022-04-28 12:31:44 UTC

Updated at

2022-04-28 12:31:44 UTC

NP-MRD ID

NP0067687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclobuxupaline C

Description

(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-9-en-6-amine belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Cyclobuxupaline C is found in Buxus papilosa. Based on a literature review very few articles have been published on (1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-9-en-6-amine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214312D          

 29 33  0  0  1  0            999 V2000
   -0.5318   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8121   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2803   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1561   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8758   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2485   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7167    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3024   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3966    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.8914    0.0000 C   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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  6  0  0  0
 12 23  1  1  0  0  0
 11 24  1  6  0  0  0
  7 25  1  1  0  0  0
  5 25  1  1  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  1  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    6.7710   -0.1098    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.6569    0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -0.1548   -0.0034 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3442   -1.3891    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.6443    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -0.4013    0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7581   -0.3139    1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3591    0.2723   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200    1.3369   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    1.8787    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    0.8082   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8115    1.0189   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.8415    0.7783 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8364    2.0200    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.9700    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.6665   -0.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9487    0.6275   -0.8397 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5666    1.9749   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.0513   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    0.4865    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245   -0.4044    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -1.0645    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.5479    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9631   -2.2996    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.4785    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.9589   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8360   -1.6478   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -2.5180   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -0.3085    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -1.5911    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.0822    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -0.1095   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -1.9919   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -0.7461   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926    0.5280   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.1459   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926   -1.9691    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.2871    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9537   -2.5146    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355    0.9365    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    0.9055   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447   -0.3738   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931    1.3580    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    1.8920   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.9357    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    2.8427   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.7974   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9171    0.4714   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5440    2.6859   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8730   -0.2607   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -0.9925   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    0.5870   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
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 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 27  3  1  0
  8  6  1  0
 23  8  1  0
 26  6  1  0
 21 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  6
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  4 36  1  0
  5 37  1  0
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  7 39  1  0
  7 40  1  0
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  9 42  1  0
 10 43  1  0
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 12 45  1  0
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 20 62  1  0
 22 63  1  0
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 29 73  1  0
 29 74  1  0
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 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
M  END


  Mrv1652304282214312D          

 29 33  0  0  1  0            999 V2000
   -0.5318   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6242   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1561   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8758   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2485   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7167    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3024   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3966    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6242   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 18 22  1  6  0  0  0
 12 23  1  1  0  0  0
 11 24  1  6  0  0  0
  7 25  1  1  0  0  0
  5 25  1  1  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  1  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2C=C[C@H]3C1(C)C)[C@H](C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h9-10,18-22,28H,11-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1

> <INCHI_KEY>
RCWXSTBLDOWACH-QGSMACLHSA-N

> <FORMULA>
C27H46N2

> <MOLECULAR_WEIGHT>
398.679

> <EXACT_MASS>
398.366099489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.544761175891416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-en-6-amine

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.886733955666666

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.906677957609988

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
124.62699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-en-6-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.993  -0.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.516  -1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.523  -2.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.993  -2.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.516  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.523  -0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.032  -0.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.025  -2.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.501  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985  -3.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541  -1.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.064  -0.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.071   0.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.555   0.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.603  -0.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.031  -1.985   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.756  -2.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.548   0.710   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.074   0.499   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.019   1.715   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.654  -0.927   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.968   2.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.736   0.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.172  -3.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.039   0.179   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.665  -4.022   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.305  -4.513   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.032  -2.082   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.555  -3.531   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4   26   27                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   25                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14   25                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   24                                             
CONECT   12   11   13   15   23                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   12                                                            
CONECT   24   11                                                            
CONECT   25    7    5                                                       
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    2   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆N₂

Average Mass

398.6790 Da

Monoisotopic Mass

398.36610 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-en-6-amine

Traditional Name

(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-en-6-amine

CAS Registry Number

Not Available

SMILES

CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2C=C[C@H]3C1(C)C)[C@H](C)N(C)C

InChI Identifier

InChI=1S/C27H46N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h9-10,18-22,28H,11-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1

InChI Key

RCWXSTBLDOWACH-QGSMACLHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 papilosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
22-azasteroid
9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Steroidal alkaloid
Azasteroid
Alkaloid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Secondary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
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	4.99	ALOGPS
logP	4.89	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	10.91	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	124.63 m³·mol⁻¹	ChemAxon
Polarizability	50.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

162927809

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyclobuxupaline C (NP0067687)

MOL for NP0067687 (Cyclobuxupaline C)

3D MOL for NP0067687 (Cyclobuxupaline C)

3D SDF for NP0067687 (Cyclobuxupaline C)

3D-SDF for NP0067687 (Cyclobuxupaline C)

PDB for NP0067687 (Cyclobuxupaline C)

3D PDB for NP0067687 (Cyclobuxupaline C)

SMILES for NP0067687 (Cyclobuxupaline C)

INCHI for NP0067687 (Cyclobuxupaline C)

Structure for NP0067687 (Cyclobuxupaline C)

3D Structure for NP0067687 (Cyclobuxupaline C)