NP-MRD: Showing NP-Card for (-)-Sarconidine (NP0070403)

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Record Information

Version

2.0

Created at

2022-04-28 15:47:29 UTC

Updated at

2022-04-28 15:47:30 UTC

NP-MRD ID

NP0070403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Sarconidine

Description

Sarconidine belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. (-)-Sarconidine is found in Sarcococca saligna and Sarcococca saligna D.Don.Muell. . Based on a literature review very few articles have been published on Sarconidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217472D          

 26 29  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  1  0  0  0
  2 25  1  1  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
    7.2090   -0.5928    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    0.4442    0.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    0.1255   -0.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4196   -1.0841    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -0.8756    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.2933    0.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4418    1.3313    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    0.8536   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    0.9173   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    0.4433   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.6098   -0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0681   -0.0088   -1.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9087    0.4104   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -0.0289   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -0.0465   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -0.4383    0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1728   -1.6908    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6441   -0.5061   -0.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7321   -0.9188    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059    0.7106   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    0.3852    0.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9262    1.8742    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -0.3877    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.0907    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -0.1045    0.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4276    1.3458   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458   -0.1880    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.3924    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479   -1.1113    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.5596    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.1332   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -1.7888    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -1.6609   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -1.8035    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.8287    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.8615    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    2.2217    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    1.5011    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.3430   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.6318   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    1.0275   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.6881   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -1.1036   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    1.5139   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081   -0.0609   -3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.2966   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.3759    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -1.4229    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631   -2.2512    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -2.3555    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090   -0.7490    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598   -0.4061    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -2.0039    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514    1.4439   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5047    0.5683   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552    1.2317   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    2.1606    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    2.1631    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    2.4713   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -0.2727    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -1.4533    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    1.0952    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -0.5897    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -1.1893   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    1.7825   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    2.1751    0.1193 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
  5  6  1  0
  6  7  1  1
  6 25  1  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  1  1
 21 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8 26  1  0
 26  3  1  0
  8  6  1  0
 11 25  1  0
 15 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 25 64  1  6
 24 62  1  0
 24 63  1  0
 23 60  1  0
 23 61  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 11 42  1  1
 10 40  1  0
 10 41  1  0
  9 39  1  0
 26 65  1  0
 26 66  1  0
M  END


  Mrv1652304282217472D          

 26 29  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  1  0  0  0
  2 25  1  1  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@H](C)N(C)C)[C@@H]3CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,9,16,18-19,21-22,25H,8,10-15H2,1-6H3/t16-,18-,19-,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
FDBPAKHHKJZPKD-YULCGJSVSA-N

> <FORMULA>
C24H40N2

> <MOLECULAR_WEIGHT>
356.598

> <EXACT_MASS>
356.319149296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.512511254803485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-N,2,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-amine

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.080677031

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.639291762292906

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
113.71669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-N,2,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-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      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.452  -1.269   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.128   0.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      13.558   1.312   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   24                                             
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14                                                            
CONECT   25    2   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀N₂

Average Mass

356.5980 Da

Monoisotopic Mass

356.31915 Da

IUPAC Name

(1S,2R,5S,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-N,2,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-amine

Traditional Name

(1S,2R,5S,10R,11S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-N,2,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-amine

CAS Registry Number

Not Available

SMILES

CN[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@H](C)N(C)C)[C@@H]3CC=C2C1

InChI Identifier

InChI=1S/C24H40N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,9,16,18-19,21-22,25H,8,10-15H2,1-6H3/t16-,18-,19-,21-,22-,23-,24+/m0/s1

InChI Key

FDBPAKHHKJZPKD-YULCGJSVSA-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
Sarcococca saligna	LOTUS Database	35616633
Sarcococca saligna D.Don.Muell.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Azasteroids and derivatives

Direct Parent

Azasteroids and derivatives

Alternative Parents

Substituents

22-azasteroid
Androstane-skeleton
Delta-5-steroid
Azasteroid
Tertiary aliphatic amine
Tertiary amine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen 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	5.26	ALOGPS
logP	4.08	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	10.64	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	113.72 m³·mol⁻¹	ChemAxon
Polarizability	45.51 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

C00028966

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

101707507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Sarconidine (NP0070403)

MOL for NP0070403 ((-)-Sarconidine)

3D MOL for NP0070403 ((-)-Sarconidine)

3D SDF for NP0070403 ((-)-Sarconidine)

3D-SDF for NP0070403 ((-)-Sarconidine)

PDB for NP0070403 ((-)-Sarconidine)

3D PDB for NP0070403 ((-)-Sarconidine)

SMILES for NP0070403 ((-)-Sarconidine)

INCHI for NP0070403 ((-)-Sarconidine)

Structure for NP0070403 ((-)-Sarconidine)

3D Structure for NP0070403 ((-)-Sarconidine)