NP-MRD: Showing NP-Card for Anhwiedelphinine (NP0050764)

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Record Information

Version

2.0

Created at

2022-04-27 22:05:52 UTC

Updated at

2022-04-27 22:05:52 UTC

NP-MRD ID

NP0050764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anhwiedelphinine

Description

Anhweidelphinine belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Anhwiedelphinine is found in Delphinium anhwiense, Delphinium menziesii, Delphinium nuttallianum, Delphinium semibarbatum and Delphinium yunnanense. Based on a literature review very few articles have been published on Anhweidelphinine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282200052D          

 47 54  0  0  1  0            999 V2000
   -4.3963   -1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -1.8521    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
    0.2213    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    1.1173    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
    0.6042   -3.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -3.3103    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
    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
    2.8197    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.3037    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
    4.4181   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -3.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -4.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -3.9981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6924   -3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -3.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -4.6517    0.0000 C   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  2  0  0  0  0
 11 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 32 36  1  6  0  0  0
 19 36  1  6  0  0  0
 31 37  1  1  0  0  0
 37 38  1  0  0  0  0
 21 39  1  1  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 44 47  1  1  0  0  0
M  END


  Mrv1652304282200052D          

 47 54  0  0  1  0            999 V2000
   -4.3963   -1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -1.8521    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
    0.2213    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    1.1173    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
    0.6042   -3.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -3.3103    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
    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
    2.8197    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.3037    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
    4.4181   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -3.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -4.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -3.9981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6924   -3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -3.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -4.6517    0.0000 C   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  2  0  0  0  0
 11 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 32 36  1  6  0  0  0
 19 36  1  6  0  0  0
 31 37  1  1  0  0  0
 37 38  1  0  0  0  0
 21 39  1  1  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 44 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33[C@@H]1N=C[C@]2(COC(=O)C1=CC=CC=C1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31-,32-,33+,34-,35+/m0/s1

> <INCHI_KEY>
ZXTOPWJFZABXSX-JVBPJWSTSA-N

> <FORMULA>
C35H44N2O10

> <MOLECULAR_WEIGHT>
652.741

> <EXACT_MASS>
652.299595625

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.11023543349542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-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}]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.0028237346666647595

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.957407815759979

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.984262555899534

> <JCHEM_PKA_STRONGEST_BASIC>
4.962899064806376

> <JCHEM_POLAR_SURFACE_AREA>
153.42000000000002

> <JCHEM_REFRACTIVITY>
165.1047000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-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}]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <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      -8.206  -3.576   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.561  -2.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.604  -1.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.293  -0.498   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.938  -1.230   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.895  -2.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.540  -3.502   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.497  -5.041   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.228  -2.695   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.818  -3.457   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       0.413   0.558   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.127   2.086   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       1.128  -6.526   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.898  -8.035   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.510  -6.179   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       5.859  -3.569   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.603  -2.182   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.596  -0.862   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.670  -0.413   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.263   1.231   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.393   2.434   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.726  -0.065   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.247  -2.003   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.508  -3.035   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.128  -5.071   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      -8.163  -5.116   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -9.383  -6.056   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.861  -5.621   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.867  -7.506   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.327  -7.463   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.893  -5.986   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.353  -5.943   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.387  -8.683   0.000  0.00  0.00           C+0
CONECT    1    2    6   40                                                  
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   36                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22   30   39                                             
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                                                       
CONECT   29   28   11                                                       
CONECT   30   21   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32   19                                                       
CONECT   37   31   38                                                       
CONECT   38   37                                                            
CONECT   39   21                                                            
CONECT   40    1   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   40   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄N₂O₁₀

Average Mass

652.7410 Da

Monoisotopic Mass

652.29960 Da

IUPAC Name

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-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}]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33[C@@H]1N=C[C@]2(COC(=O)C1=CC=CC=C1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC

InChI Identifier

InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31-,32-,33+,34-,35+/m0/s1

InChI Key

ZXTOPWJFZABXSX-JVBPJWSTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium anhwiense	Plant	KNApSAcK
Delphinium menziesii	LOTUS Database	35616633
Delphinium nuttallianum	LOTUS Database	35616633
Delphinium semibarbatum	LOTUS Database	35616633
Delphinium yunnanense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Benzoyl
Azepine
Tetrahydropyridine
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
Tertiary alcohol
Pyrrole
Pyrrolidine
Dicarboximide
Cyclic alcohol
Carboxylic acid imide
Lactam
Carboxylic acid ester
1,2-diol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Dialkyl ether
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Imine
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Terpenoid alkaloids (C08657 )

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	1.72	ALOGPS
logP	0.0028	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.42 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.1 m³·mol⁻¹	ChemAxon
Polarizability	68.11 Å³	ChemAxon
Number of Rings	8	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

C00035463

Chemspider ID

78315880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101631699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Anhwiedelphinine (NP0050764)

MOL for NP0050764 (Anhwiedelphinine)

3D MOL for NP0050764 (Anhwiedelphinine)

3D SDF for NP0050764 (Anhwiedelphinine)

3D-SDF for NP0050764 (Anhwiedelphinine)

PDB for NP0050764 (Anhwiedelphinine)

3D PDB for NP0050764 (Anhwiedelphinine)

SMILES for NP0050764 (Anhwiedelphinine)

INCHI for NP0050764 (Anhwiedelphinine)

Structure for NP0050764 (Anhwiedelphinine)

3D Structure for NP0050764 (Anhwiedelphinine)