NP-MRD: Showing NP-Card for Anthranoyllycoctonine (NP0050766)

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Record Information

Version

2.0

Created at

2022-04-27 22:05:58 UTC

Updated at

2022-04-27 22:05:58 UTC

NP-MRD ID

NP0050766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anthranoyllycoctonine

Description

22413-78-1 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. Anthranoyllycoctonine is found in Aconitum finetianum, Aconitum finetianum Hand-Mazz, Aconitum kusnezoffii Reichb. , Aconitum leucostomum, Aconitum leucostomum Worosch., Aconitum nasutum, Aconitum orientale, Aconitum septentrionale, Consolida ajacis, Consolida ambigua, Consolida oliveriana, Delphinium barbeyi, Delphinium barkeyi, Delphinium corymbosum Rgl., Delphinium delavayi, Delphinium flexuosum, Delphinium freynii, Delphinium omeiense, Delphinium oreophilum Huth., Delphinium potaninii, Delphinium vestitum and Inula royleana. Based on a literature review very few articles have been published on 22413-78-1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282200052D          

 42 48  0  0  1  0            999 V2000
   -4.4426   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -2.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -1.7638    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
    0.1181    0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    1.1679    0.0000 C   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  2  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
   -0.0911   -3.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -3.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -3.3334    0.0000 O   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
    0.4171   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -4.4915    0.0000 C   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
    2.5317    0.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.2817    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
    4.4204   -1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -2.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  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
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 13 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 34 38  1  6  0  0  0
 19 38  1  6  0  0  0
 33 39  1  1  0  0  0
 39 40  1  0  0  0  0
 21 41  1  1  0  0  0
  1 42  1  0  0  0  0
M  END


  Mrv1652304282200052D          

 42 48  0  0  1  0            999 V2000
   -4.4426   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -2.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -1.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -1.7638    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
    0.1181    0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    1.1679    0.0000 C   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  2  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
   -0.0911   -3.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -3.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -3.3334    0.0000 O   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
    0.4171   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -4.4915    0.0000 C   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
    2.5317    0.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    1.2817    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
    4.4204   -1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -2.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  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
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 13 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 34 38  1  6  0  0  0
 19 38  1  6  0  0  0
 33 39  1  1  0  0  0
 39 40  1  0  0  0  0
 21 41  1  1  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=CC=CC=C3N)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@@](O)([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28+,29+,30-,31+,32-/m1/s1

> <INCHI_KEY>
NNDHDYDFEDRMGH-IUQDZDMUSA-N

> <FORMULA>
C32H46N2O8

> <MOLECULAR_WEIGHT>
586.726

> <EXACT_MASS>
586.325416449

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2862196913373

> <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-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-aminobenzoate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.8813637716666649

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.99443374839732

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.220557139994437

> <JCHEM_PKA_STRONGEST_BASIC>
9.696443847155287

> <JCHEM_POLAR_SURFACE_AREA>
132.94000000000003

> <JCHEM_REFRACTIVITY>
154.8374

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-aminobenzoate

> <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      -8.293  -3.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.612  -2.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.583  -0.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.235  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.916  -0.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.945  -2.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.626  -3.186   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.655  -4.726   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.278  -2.442   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.867  -3.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.146  -3.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.375  -3.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.508  -2.697   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.886  -1.083   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.664  -0.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.706  -1.817   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.220   0.585   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.274   2.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.702  -1.462   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.913  -2.094   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.299  -3.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.914  -4.638   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.949  -4.777   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.170  -6.452   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.811  -6.891   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.419  -6.222   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.801  -4.620   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.360  -5.663   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.041  -4.893   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.779  -7.290   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.676  -8.384   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.859  -3.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.603  -2.182   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.596  -0.862   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.670  -0.413   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.726   1.137   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.772   2.392   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.726  -0.065   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.251  -2.051   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.364  -3.243   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.047  -5.121   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -8.322  -4.676   0.000  0.00  0.00           N+0
CONECT    1    2    6   42                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   29                                             
CONECT   12   11   13   23                                                  
CONECT   13   12   14   19   27                                             
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20   38                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22   32   41                                             
CONECT   22   21   23   26   27                                             
CONECT   23   22   12   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22                                                            
CONECT   27   22   13   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   11                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   21   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   20   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   34   19                                                       
CONECT   39   33   40                                                       
CONECT   40   39                                                            
CONECT   41   21                                                            
CONECT   42    1                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆N₂O₈

Average Mass

586.7260 Da

Monoisotopic Mass

586.32542 Da

IUPAC Name

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-aminobenzoate

Traditional Name

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-aminobenzoate

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=CC=CC=C3N)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@@](O)([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28+,29+,30-,31+,32-/m1/s1

InChI Key

NNDHDYDFEDRMGH-IUQDZDMUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum finetianum	LOTUS Database	35616633
Aconitum finetianum Hand-Mazz	Plant	KNApSAcK
Aconitum kusnezoffii Reichb.	Plant	KNApSAcK
Aconitum leucostomum	LOTUS Database	35616633
Aconitum leucostomum Worosch.	Plant	KNApSAcK
Aconitum nasutum	LOTUS Database	35616633
Aconitum orientale	LOTUS Database	35616633
Aconitum septentrionale	LOTUS Database	35616633
Consolida ajacis	LOTUS Database	35616633
Consolida ambigua	LOTUS Database	35616633
Consolida oliveriana	LOTUS Database	35616633
Delphinium barbeyi	Plant	KNApSAcK
Delphinium barkeyi	Plant	KNApSAcK
Delphinium corymbosum Rgl.	Plant	KNApSAcK
Delphinium delavayi	LOTUS Database	35616633
Delphinium flexuosum	Plant	KNApSAcK
Delphinium freynii	Plant	KNApSAcK
Delphinium omeiense	LOTUS Database	35616633
Delphinium oreophilum Huth.	Plant	KNApSAcK
Delphinium potaninii	LOTUS Database	35616633
Delphinium vestitum	LOTUS Database	35616633
Inula royleana	Plant	KNApSAcK

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
Aminobenzoic acid or derivatives
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Aniline or substituted anilines
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Vinylogous amide
1,2-diol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
1,2-aminoalcohol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Alcohol
Organonitrogen compound
Amine
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Terpenoid alkaloids (C08659 )

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	1.48	ALOGPS
logP	0.88	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	132.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.84 m³·mol⁻¹	ChemAxon
Polarizability	64.29 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

C00001615

Chemspider ID

78315881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57519466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Anthranoyllycoctonine (NP0050766)

MOL for NP0050766 (Anthranoyllycoctonine)

3D MOL for NP0050766 (Anthranoyllycoctonine)

3D SDF for NP0050766 (Anthranoyllycoctonine)

3D-SDF for NP0050766 (Anthranoyllycoctonine)

PDB for NP0050766 (Anthranoyllycoctonine)

3D PDB for NP0050766 (Anthranoyllycoctonine)

SMILES for NP0050766 (Anthranoyllycoctonine)

INCHI for NP0050766 (Anthranoyllycoctonine)

Structure for NP0050766 (Anthranoyllycoctonine)

3D Structure for NP0050766 (Anthranoyllycoctonine)