NP-MRD: Showing NP-Card for Hinckdentine A (NP0068690)

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Record Information

Version

2.0

Created at

2022-04-28 13:57:30 UTC

Updated at

2022-04-28 13:57:30 UTC

NP-MRD ID

NP0068690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hinckdentine A

Description

Hinckdentine A belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Hinckdentine A is found in Hincksinoflustra denticulata. Hinckdentine A was first documented in 2012 (PMID: 23189746). Based on a literature review a small amount of articles have been published on Hinckdentine A (PMID: 33630599) (PMID: 29600593) (PMID: 27771949) (PMID: 22793993).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215572D          

 26 30  0  0  1  0            999 V2000
   -0.5617   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1533   -0.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7006   -1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -2.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.5725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    1.2494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -2.4551    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.0508    0.0000 Br  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
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
  3 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -0.7688   -3.5402   -1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -2.3116   -1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.5620   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.7138    0.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0373    0.0458    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -0.3005    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    0.6294    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082    0.1231    1.3895 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    1.9339    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    2.3127    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    4.1513    1.2156 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    1.3588    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.4942    0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    2.6034    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    2.4354    0.9469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.0960    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.8423    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.4282    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -1.4844    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -3.2830    0.9090 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -1.2565    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.0200    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    0.2526    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3816    0.3721   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -0.5797   -2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -1.8517   -2.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -0.9987   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -2.2680   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -1.3625    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -1.3597    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794    2.6815    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    3.5960    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702    1.7214    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -0.5961    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -2.1307    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.4180   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    0.3670   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -0.8649   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.1583   -3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -2.4049   -3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  2  0
 21 22  1  0
 22 16  2  0
 16 17  1  0
 17 18  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 26  1  0
 26 25  1  0
 25 24  1  0
 23 24  1  6
 18 19  1  0
 23 13  1  0
 23 22  1  0
  5 12  1  0
 23  4  1  0
 21 35  1  0
 17 33  1  0
 18 34  1  0
 14 32  1  0
  9 31  1  0
  6 30  1  0
  4 29  1  1
  3 27  1  0
  3 28  1  0
 26 40  1  0
 25 38  1  0
 25 39  1  0
 24 36  1  0
 24 37  1  0
M  END


  Mrv1652304282215572D          

 26 30  0  0  1  0            999 V2000
   -0.5617   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1533   -0.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7006   -1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -2.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.5725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    1.2494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -2.4551    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.0508    0.0000 Br  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
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
  3 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=CC2=C(C=C1)N=CN1C3=C(Br)C=C(Br)C=C3[C@H]3CC(=O)NCC[C@@]213

> <INCHI_IDENTIFIER>
InChI=1S/C19H14Br3N3O/c20-10-1-2-16-14(6-10)19-3-4-23-17(26)8-13(19)12-5-11(21)7-15(22)18(12)25(19)9-24-16/h1-2,5-7,9,13H,3-4,8H2,(H,23,26)/t13-,19-/m1/s1

> <INCHI_KEY>
VJUCNRHABCBOQC-BFUOFWGJSA-N

> <FORMULA>
C19H14Br3N3O

> <MOLECULAR_WEIGHT>
540.053

> <EXACT_MASS>
536.868701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
43.07245988007523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7R)-10,12,20-tribromo-4,14,16-triazapentacyclo[12.8.0.0^{1,7}.0^{8,13}.0^{17,22}]docosa-8,10,12,15,17(22),18,20-heptaen-5-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.270326219999999

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.205309875074285

> <JCHEM_PKA_STRONGEST_BASIC>
5.596179047787799

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
114.0566

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7R)-10,12,20-tribromo-4,14,16-triazapentacyclo[12.8.0.0^{1,7}.0^{8,13}.0^{17,22}]docosa-8,10,12,15,17(22),18,20-heptaen-5-one

> <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      -1.049  -0.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.975  -2.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.393  -3.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.689  -2.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.616  -0.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.247   0.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.056  -0.129   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.019  -1.330   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.175  -2.618   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.867  -3.993   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.405  -4.081   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.250  -2.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.557  -1.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.402  -0.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.939  -0.219   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.632  -1.594   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.787  -2.882   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       8.784   1.069   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       5.243  -0.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.526   0.812   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.148   2.332   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.586   2.501   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.128   3.971   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.379   1.459   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       0.467  -4.583   0.000  0.00  0.00          Br+0
HETATM   26 Br   UNK     0      -2.417  -0.095   0.000  0.00  0.00          Br+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   24                                                  
CONECT    8    7    9   13   19                                             
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    7                                                       
CONECT   25    3                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄Br₃N₃O

Average Mass

540.0530 Da

Monoisotopic Mass

536.86870 Da

IUPAC Name

(1R,7R)-10,12,20-tribromo-4,14,16-triazapentacyclo[12.8.0.0^{1,7}.0^{8,13}.0^{17,22}]docosa-8,10,12,15,17(22),18,20-heptaen-5-one

Traditional Name

(1R,7R)-10,12,20-tribromo-4,14,16-triazapentacyclo[12.8.0.0^{1,7}.0^{8,13}.0^{17,22}]docosa-8,10,12,15,17(22),18,20-heptaen-5-one

CAS Registry Number

Not Available

SMILES

BrC1=CC2=C(C=C1)N=CN1C3=C(Br)C=C(Br)C=C3[C@H]3CC(=O)NCC[C@@]213

InChI Identifier

InChI=1S/C19H14Br3N3O/c20-10-1-2-16-14(6-10)19-3-4-23-17(26)8-13(19)12-5-11(21)7-15(22)18(12)25(19)9-24-16/h1-2,5-7,9,13H,3-4,8H2,(H,23,26)/t13-,19-/m1/s1

InChI Key

VJUCNRHABCBOQC-BFUOFWGJSA-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
Hincksinoflustra denticulata	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Indole or derivatives
Caprolactam
Azepane
Aryl bromide
Benzenoid
Aryl halide
Lactam
Secondary carboxylic acid amide
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Amidine
Formamidine
Carboxylic acid amidine
Organic 1,3-dipolar compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
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	4.38	ALOGPS
logP	4.27	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.21	ChemAxon
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.7 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	114.06 m³·mol⁻¹	ChemAxon
Polarizability	43.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026722

Chemspider ID

10471418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15924024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jeon J, Lee SE, Cheon CH: Total Synthesis of Hinckdentine A. Org Lett. 2021 Mar 19;23(6):2169-2173. doi: 10.1021/acs.orglett.1c00323. Epub 2021 Feb 25. [PubMed:33630599 ]
Torres-Ochoa RO, Buyck T, Wang Q, Zhu J: Heteroannulation of Arynes with alpha-Amino Imides: Synthesis of 2,2-Disubstituted Indolin-3-ones and Application to the Enantioselective Total Synthesis of (+)-Hinckdentine A. Angew Chem Int Ed Engl. 2018 May 14;57(20):5679-5683. doi: 10.1002/anie.201800746. Epub 2018 Apr 17. [PubMed:29600593 ]
Douki K, Ono H, Taniguchi T, Shimokawa J, Kitamura M, Fukuyama T: Enantioselective Total Synthesis of (+)-Hinckdentine A via a Catalytic Dearomatization Approach. J Am Chem Soc. 2016 Nov 9;138(44):14578-14581. doi: 10.1021/jacs.6b10237. Epub 2016 Oct 25. [PubMed:27771949 ]
Gribble GW: Occurrence of halogenated alkaloids. Alkaloids Chem Biol. 2012;71:1-165. doi: 10.1016/b978-0-12-398282-7.00001-1. [PubMed:23189746 ]
Sang P, Xie Y, Zou J, Zhang Y: Copper-catalyzed sequential Ullmann N-arylation and aerobic oxidative C-H amination: a convenient route to indolo[1,2-c]quinazoline derivatives. Org Lett. 2012 Aug 3;14(15):3894-7. doi: 10.1021/ol3016435. Epub 2012 Jul 13. [PubMed:22793993 ]

Showing NP-Card for Hinckdentine A (NP0068690)

MOL for NP0068690 (Hinckdentine A)

3D MOL for NP0068690 (Hinckdentine A)

3D SDF for NP0068690 (Hinckdentine A)

3D-SDF for NP0068690 (Hinckdentine A)

PDB for NP0068690 (Hinckdentine A)

3D PDB for NP0068690 (Hinckdentine A)

SMILES for NP0068690 (Hinckdentine A)

INCHI for NP0068690 (Hinckdentine A)

Structure for NP0068690 (Hinckdentine A)

3D Structure for NP0068690 (Hinckdentine A)