NP-MRD: Showing NP-Card for Incarvillateine D (NP0076671)

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Record Information

Version

2.0

Created at

2022-04-28 21:51:36 UTC

Updated at

2022-04-28 21:51:37 UTC

NP-MRD ID

NP0076671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Incarvillateine D

Description

Incarvillateine D is found in Incarvilea sinensis L. and Incarvillea sinensis .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223512D          

 50 56  0  0  1  0            999 V2000
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   -3.2743   -0.5668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2743    0.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9888    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 40 50  1  6  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
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 14 21  1  0
 21 22  1  0
 49  3  1  0
 31  6  1  0
 45 35  1  0
 30 24  1  0
 21 11  1  0
 43 37  1  0
 19 13  1  0
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  1 52  1  0
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 47104  1  0
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 50106  1  0
  6 55  1  1
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 23 77  1  1
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 35 84  1  6
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 37 87  1  1
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 11 57  1  6
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 20 71  1  0
 20 72  1  0
 21 73  1  1
 22 74  1  0
 22 75  1  0
 22 76  1  0
M  END


  Mrv1652304282223512D          

 50 56  0  0  1  0            999 V2000
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   -5.0952   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4051    1.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1897    1.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1897    0.3185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4051    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042   -0.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6186    0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6186    1.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3331    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042   -0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501    2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -2.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -3.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    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
  1  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 21  1  0  0  0  0
 20 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
 19 25  1  6  0  0  0
 24 26  1  0  0  0  0
 22 27  1  1  0  0  0
 18 28  1  6  0  0  0
  2 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
  1 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  6  0  0  0
 46 48  1  0  0  0  0
 44 49  1  1  0  0  0
 40 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C)C1=CC=C(O)C=C1)C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H56N2O7/c1-21-17-42(5)19-30-23(3)33(15-28(21)30)49-40(46)38-36(25-8-11-27(44)12-9-25)39(37(38)26-10-13-32(45)35(14-26)48-7)41(47)50-34-16-29-22(2)18-43(6)20-31(29)24(34)4/h8-14,21-24,28-31,33-34,36-39,44-45H,15-20H2,1-7H3/t21-,22-,23-,24-,28-,29-,30+,31+,33+,34+,36-,37-,38+,39+/m0/s1

> <INCHI_KEY>
JMQHOPANKAOTDB-ZWDOTXFLSA-N

> <FORMULA>
C41H56N2O7

> <MOLECULAR_WEIGHT>
688.906

> <EXACT_MASS>
688.408752151

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.7576940455651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl] (1R,2R,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.278175343983517

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.655116142378452

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.184947741958986

> <JCHEM_PKA_STRONGEST_BASIC>
10.47475061051415

> <JCHEM_POLAR_SURFACE_AREA>
108.77000000000001

> <JCHEM_REFRACTIVITY>
192.73520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1R,2R,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

> <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      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.112  -1.058   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.201   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.112   1.120   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.112   2.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.446   3.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.446   4.970   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.112   5.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.778   4.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.778   3.430   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.445   5.740   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.111   4.970   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.112   7.280   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.741   0.031   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.511  -1.303   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.511   1.365   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -11.051   1.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.956   2.610   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.421   2.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.421   0.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.956   0.119   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.754  -0.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.088   0.595   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -16.088   2.135   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -14.754   2.905   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.422   2.905   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.754  -1.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.480   4.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.112  -2.598   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.778  -3.368   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.778  -4.908   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.112  -5.678   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.446  -4.908   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.446  -3.368   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.112  -7.218   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.713   1.365   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
CONECT    1    2    4   36                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    1    5                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   19                                                       
CONECT   26   24                                                            
CONECT   27   22                                                            
CONECT   28   18                                                            
CONECT   29    2   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36    1   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   39                                                       
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   41                                                       
CONECT   48   46                                                            
CONECT   49   44                                                            
CONECT   50   40                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₆N₂O₇

Average Mass

688.9060 Da

Monoisotopic Mass

688.40875 Da

IUPAC Name

1,3-bis[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl] (1R,2R,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

Traditional Name

1,3-bis[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1R,2R,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C)C1=CC=C(O)C=C1)C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C

InChI Identifier

InChI=1S/C41H56N2O7/c1-21-17-42(5)19-30-23(3)33(15-28(21)30)49-40(46)38-36(25-8-11-27(44)12-9-25)39(37(38)26-10-13-32(45)35(14-26)48-7)41(47)50-34-16-29-22(2)18-43(6)20-31(29)24(34)4/h8-14,21-24,28-31,33-34,36-39,44-45H,15-20H2,1-7H3/t21-,22-,23-,24-,28-,29-,30+,31+,33+,34+,36-,37-,38+,39+/m0/s1

InChI Key

JMQHOPANKAOTDB-ZWDOTXFLSA-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
Incarvilea sinensis L.	-	KNApSAcK
Incarvillea sinensis	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	5.1	ALOGPS
logP	4.28	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	10.47	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	192.74 m³·mol⁻¹	ChemAxon
Polarizability	79.76 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

Not Available

References

General References

Not Available

Showing NP-Card for Incarvillateine D (NP0076671)

MOL for NP0076671 (Incarvillateine D)

3D MOL for NP0076671 (Incarvillateine D)

3D SDF for NP0076671 (Incarvillateine D)

3D-SDF for NP0076671 (Incarvillateine D)

PDB for NP0076671 (Incarvillateine D)

3D PDB for NP0076671 (Incarvillateine D)

SMILES for NP0076671 (Incarvillateine D)

INCHI for NP0076671 (Incarvillateine D)

Structure for NP0076671 (Incarvillateine D)

3D Structure for NP0076671 (Incarvillateine D)