NP-MRD: Showing NP-Card for Delphicrispuline (NP0077571)

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Record Information

Version

2.0

Created at

2022-04-28 22:41:59 UTC

Updated at

2022-04-28 22:41:59 UTC

NP-MRD ID

NP0077571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delphicrispuline

Description

(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl 2-aminobenzoate belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position. Delphicrispuline is found in Delphinium crispulum. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl 2-aminobenzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292200422D          

 38 44  0  0  1  0            999 V2000
    0.6564   -1.0270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0108   -1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6083   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0587    1.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6710    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    3.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -3.0115    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  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
  6 26  1  1  0  0  0
  1 26  1  6  0  0  0
  5 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1652304292200422D          

 38 44  0  0  1  0            999 V2000
    0.6564   -1.0270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0108   -1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6083   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0587    1.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6710    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    3.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -3.0115    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  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
  6 26  1  1  0  0  0
  1 26  1  6  0  0  0
  5 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@H](C[C@H]23)[C@H]14)OC(=O)C1=C(N)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N2O6/c1-5-32-15-28(38-27(33)16-8-6-7-9-20(16)31)11-10-23(36-3)30-18-12-17-21(35-2)14-29(34,24(18)25(17)37-4)19(26(30)32)13-22(28)30/h6-9,17-19,21-26,34H,5,10-15,31H2,1-4H3/t17-,18-,19-,21+,22-,23+,24-,25+,26+,28-,29+,30+/m1/s1

> <INCHI_KEY>
VNBIFAPROMMMBX-PUJRPHAGSA-N

> <FORMULA>
C30H42N2O6

> <MOLECULAR_WEIGHT>
526.674

> <EXACT_MASS>
526.30428708

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
113.95428260249794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-aminobenzoate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.945652988666665

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.38348777563187

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.125728665260187

> <JCHEM_PKA_STRONGEST_BASIC>
9.379473067011139

> <JCHEM_POLAR_SURFACE_AREA>
103.48

> <JCHEM_REFRACTIVITY>
142.76109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.225  -1.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.020  -1.916   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.136  -2.146   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.510  -1.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.359   0.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.721   0.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.176  -0.066   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.659   0.968   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.967   2.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.730   1.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.493  -0.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.500  -1.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.890  -1.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.767   0.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.798   1.598   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.843   3.190   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.901   4.395   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.032  -3.013   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.094  -0.429   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.933  -1.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.464  -0.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.119   0.216   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.467  -0.851   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.823  -2.942   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.366  -3.687   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.538  -1.173   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.116   2.301   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.735   3.751   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.263   3.935   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.810   4.982   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.415   6.399   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.491   7.631   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.038   7.446   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.643   6.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.281   4.798   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -3.944   6.583   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.484  -4.070   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.797  -5.621   0.000  0.00  0.00           C+0
CONECT    1    2   13   26                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23   27                                             
CONECT    6    5    7   26                                                  
CONECT    7    6    2    8   21                                             
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12    1   14   18                                             
CONECT   14   13    8   15                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   11   20                                                       
CONECT   20   19                                                            
CONECT   21    7   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22    5                                                       
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26    6    1                                                       
CONECT   27    5   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   31                                                            
CONECT   37    3   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17S)-11-Ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl 2-aminobenzoic acid	Generator

Chemical Formula

C₃₀H₄₂N₂O₆

Average Mass

526.6740 Da

Monoisotopic Mass

526.30429 Da

IUPAC Name

(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-aminobenzoate

Traditional Name

(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-aminobenzoate

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@H](C[C@H]23)[C@H]14)OC(=O)C1=C(N)C=CC=C1

InChI Identifier

InChI=1S/C30H42N2O6/c1-5-32-15-28(38-27(33)16-8-6-7-9-20(16)31)11-10-23(36-3)30-18-12-17-21(35-2)14-29(34,24(18)25(17)37-4)19(26(30)32)13-22(28)30/h6-9,17-19,21-26,34H,5,10-15,31H2,1-4H3/t17-,18-,19-,21+,22-,23+,24-,25+,26+,28-,29+,30+/m1/s1

InChI Key

VNBIFAPROMMMBX-PUJRPHAGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium crispulum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Lappaconitine-type diterpenoid alkaloids

Alternative Parents

Substituents

Lappaconitine-type diterpenoid alkaloid
Quinolidine
Benzoate ester
Aminobenzoic acid or derivatives
Alkaloid or derivatives
Benzoic acid or derivatives
Aniline or substituted anilines
Benzoyl
Azepane
Benzenoid
Piperidine
Monocyclic benzene moiety
Vinylogous amide
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.1	ALOGPS
logP	1.95	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.76 m³·mol⁻¹	ChemAxon
Polarizability	113.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162979896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Delphicrispuline (NP0077571)

MOL for NP0077571 (Delphicrispuline)

3D MOL for NP0077571 (Delphicrispuline)

3D SDF for NP0077571 (Delphicrispuline)

3D-SDF for NP0077571 (Delphicrispuline)

PDB for NP0077571 (Delphicrispuline)

3D PDB for NP0077571 (Delphicrispuline)

SMILES for NP0077571 (Delphicrispuline)

INCHI for NP0077571 (Delphicrispuline)

Structure for NP0077571 (Delphicrispuline)

3D Structure for NP0077571 (Delphicrispuline)