NP-MRD: Showing NP-Card for Delsoline (NP0050785)

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Record Information

Version

2.0

Created at

2022-04-27 22:06:50 UTC

Updated at

2025-02-11 15:46:11 UTC

NP-MRD ID

NP0050785

Natural Product DOI

https://doi.org/10.57994/0449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delsoline

Description

Delsoline belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Delsoline is found in Aconitum karakolicum, Aconitum leucostomum, Aconitum leucostomum Worosch., Aconitum longtounens T.L.Ming., Aconitum lycoctonum, Aconitum monticola, Aconitum variegatum L., Consolida oliveriana, Consolida oliveriana DC Schrod, Consolida orientalis, Consolida orientalis (GAY) SCHROD. , Consolida regalis, Delphinium consolida , Delphinium tatsienense and Delphinium uralense. Delsoline was first documented in 2005 (PMID: 15797610). Based on a literature review a small amount of articles have been published on Delsoline (PMID: 30405933) (PMID: 28813032) (PMID: 36696143).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282200062D          

 33 38  0  0  1  0            999 V2000
   -1.4890   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2009   -1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -1.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -1.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5610   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5081   -2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1291   -3.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -3.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926   -3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -3.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5019   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7993    0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -2.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  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
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  1  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 24 28  1  6  0  0  0
  9 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 11 31  1  1  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END


  Mrv1652304282200062D          

 33 38  0  0  1  0            999 V2000
   -1.4890   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2009   -1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -1.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -1.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5610   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5081   -2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1291   -3.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -3.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926   -3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -3.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5019   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7993    0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -2.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  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
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  1  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 24 28  1  6  0  0  0
  9 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 11 31  1  1  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050785

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1

> <INCHI_KEY>
JVBLTQQBEQQLEV-DIZROUMASA-N

> <FORMULA>
C25H41NO7

> <MOLECULAR_WEIGHT>
467.603

> <EXACT_MASS>
467.288302664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.12511386850218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-8,9,16-triol

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.4350101230000014

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.905894313938024

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212062974175668

> <JCHEM_PKA_STRONGEST_BASIC>
9.471534365462405

> <JCHEM_POLAR_SURFACE_AREA>
100.85000000000002

> <JCHEM_REFRACTIVITY>
120.315

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-8,9,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.779  -3.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.146  -3.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.375  -3.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.508  -2.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.886  -1.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.664  -0.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.706  -1.817   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.767   0.514   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.702  -1.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.913  -2.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.299  -3.628   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.914  -4.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.949  -4.777   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.241  -6.429   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.880  -6.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.801  -4.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.360  -5.663   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.041  -4.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.712  -7.319   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785  -8.351   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.445  -6.185   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.859  -3.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.603  -2.182   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.596  -0.862   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.670  -0.413   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.225   1.227   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.327   2.430   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.726  -0.065   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.233  -2.016   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.448  -3.015   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.074  -5.075   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.320  -2.907   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.387  -4.018   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3    7   18                                             
CONECT    3    2    4   13                                                  
CONECT    4    3    5    9   16                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5                                                            
CONECT    9    4   10   28                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   22   31                                             
CONECT   12   11   13   16   21                                             
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   12    4   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    2                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   12                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   10   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24    9                                                       
CONECT   29   23   30                                                       
CONECT   30   29                                                            
CONECT   31   11                                                            
CONECT   32    1   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₁NO₇

Average Mass

467.6030 Da

Monoisotopic Mass

467.28830 Da

IUPAC Name

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-8,9,16-triol

Traditional Name

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-8,9,16-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1

InChI Key

JVBLTQQBEQQLEV-DIZROUMASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCL3, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCL3, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCL3, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCL3, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCL3, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCL3, experimental)	nurfida@126.com	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100.59, CDCl₃, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aconitum karakolicum	LOTUS Database	35616633
Aconitum leucostomum	LOTUS Database	35616633
Aconitum leucostomum Worosch.	Plant	KNApSAcK
Aconitum longtounens T.L.Ming.	Plant	KNApSAcK
Aconitum lycoctonum	LOTUS Database	35616633
Aconitum monticola	Plant	KNApSAcK
Aconitum variegatum	Plant	KNApSAcK
Consolida oliveriana	LOTUS Database	35616633
Consolida oliveriana DC Schrod	Plant	KNApSAcK
Consolida orientalis	LOTUS Database	35616633
Consolida orientalis (GAY) SCHROD.	Plant	KNApSAcK
Consolida regalis	LOTUS Database	35616633
Delphinium consolida L.	Plant	KNApSAcK
Delphinium shawurense		Not Available
Delphinium tatsienense	LOTUS Database	35616633
Delphinium uralense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Alkaloid or derivatives
Azepane
Piperidine
Cyclic alcohol
Tertiary alcohol
1,2-aminoalcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Polyol
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Terpenoid alkaloids (C08678 )

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	0.05	ALOGPS
logP	-1.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.85 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.32 m³·mol⁻¹	ChemAxon
Polarizability	51.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00001634

Chemspider ID

22875325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Delsoline

METLIN ID

Not Available

PubChem Compound

60207520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shao L, Jin Y, Fu H, Ma J, Wang X, Jin Y, Wen C: Pharmacokinetics and UPLC-MS/MS of Delsoline in Mouse Whole Blood. J Anal Methods Chem. 2018 Oct 11;2018:9412708. doi: 10.1155/2018/9412708. eCollection 2018. [PubMed:30405933 ]
Diaz JG, Ruiza JG, Herz W: Norditerpene and diterpene alkaloids from Aconitum variegatum. Phytochemistry. 2005 Apr;66(7):837-46. doi: 10.1016/j.phytochem.2005.01.019. [PubMed:15797610 ]
Mericl F, Mericli AH, Desai HK, Ulubelen A, Pelletier SW: Diterpenoid Alkaloids from Consolida regalis S. F.Gray subsp.paniculata (Host) Soo var. paniculata. Sci Pharm. 2017 Aug 16;69(1):61-65. doi: 10.3797/scipharm.aut-01-07. [PubMed:28813032 ]
Ablajan N, Xue WJ, Zhao JY, Sardorbek A, Boymirzayevich Begmatov N, Sagdullaev S, Zhao B, Akber Aisa H: Two New C(19) -Diterpenoid Alkaloids from Delphinium shawurense. Chem Biodivers. 2023 Mar;20(3):e202200936. doi: 10.1002/cbdv.202200936. Epub 2023 Feb 9. [PubMed:36696143 ]
DOI: 10.1002/cbdv.202200936
PMID: 36696143

Showing NP-Card for Delsoline (NP0050785)

MOL for NP0050785 (Delsoline)

3D MOL for NP0050785 (Delsoline)

3D SDF for NP0050785 (Delsoline)

3D-SDF for NP0050785 (Delsoline)

PDB for NP0050785 (Delsoline)

3D PDB for NP0050785 (Delsoline)

SMILES for NP0050785 (Delsoline)

INCHI for NP0050785 (Delsoline)

Structure for NP0050785 (Delsoline)

3D Structure for NP0050785 (Delsoline)