NP-MRD: Showing NP-Card for Candidine (NP0068329)

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Record Information

Version

2.0

Created at

2022-04-28 13:28:11 UTC

Updated at

2022-04-28 13:28:11 UTC

NP-MRD ID

NP0068329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Candidine

Description

Qingdainone belongs to the class of organic compounds known as indoloquinazolines. These are polycyclic aromatic compounds containing an indole fused to a quinazoline. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Quinazoline is a heterocyclic compound consisting of two fused six-membered simple aromatic rings, a benzene ring and a pyrimidine ring. Candidine is found in Candida lipolitica, Isatis indigotica , Polygonum tinctorium and Baphicacanthus cusia . Candidine was first documented in 2020 (PMID: 32842606). Based on a literature review very few articles have been published on Qingdainone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215282D          

 28 33  0  0  0  0            999 V2000
   -5.0014    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    1.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028    0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -0.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    1.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159   -1.1991    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 12 28  2  0  0  0  0
M  END

     RDKit          3D

 41 46  0  0  0  0  0  0  0  0999 V2000
   -1.1668   -2.0381   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -1.0053    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    0.3742    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    0.7936    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    2.0852    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    3.2945    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    4.4614    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    4.4035    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    3.1782    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    2.0230    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.7663   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.1466   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    0.8780   -0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.2082   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -1.8444   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   -3.2221   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -3.9885   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -3.3782   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -1.9823   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -1.3552   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.0259   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    1.1670    0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    0.3054    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973    0.5439    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -0.5085    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -1.8065    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -2.0599    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.9951    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    3.4825    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    5.4381    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    5.3218    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    3.1225   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -1.2283   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -3.7261   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -5.0723   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -3.9614   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    2.1684    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813    1.5391    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0703   -0.3469    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -2.6517    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -3.0881    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 22  1  0
 22 23  1  0
 23 28  2  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 25 24  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 12  1  0
 12 13  2  0
 28  2  1  0
 21  4  1  0
 14 19  1  0
 24 23  1  0
 10  5  1  0
 12 11  1  0
 22 37  1  0
 27 41  1  0
 26 40  1  0
 25 39  1  0
 24 38  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 18 36  1  0
 17 35  1  0
 16 34  1  0
 15 33  1  0
M  END


  Mrv1652304282215282D          

 28 33  0  0  0  0            999 V2000
   -5.0014    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    1.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028    0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -0.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    1.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159   -1.1991    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 12 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0068329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1\C(NC2=C1C=CC=C2)=C1\C2=CC=CC=C2N2C1=NC1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19+

> <INCHI_KEY>
DXENDDMPDZMHSQ-FMQUCBEESA-N

> <FORMULA>
C23H13N3O2

> <MOLECULAR_WEIGHT>
363.376

> <EXACT_MASS>
363.100776671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22021696053389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(6E)-12-oxo-6H,12H-indolo[2,1-b]quinazolin-6-ylidene]-2,3-dihydro-1H-indol-3-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.8789858273333335

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.735052976363724

> <JCHEM_PKA_STRONGEST_BASIC>
-2.257814844662654

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
110.13860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6E)-12-oxoindolo[2,1-b]quinazolin-6-ylidene]-1H-indol-3-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      -9.336   5.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.801   5.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.121   3.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.976   2.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.512   3.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.191   4.851   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -7.367   2.314   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -7.687   0.808   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -9.152   0.332   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -10.296   1.363   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.761   0.887   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.152  -1.208   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.687  -1.684   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.782  -0.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.242  -0.438   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.337  -1.684   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.872  -1.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.872   0.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.337   0.808   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.813   2.273   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.539   1.102   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.205   0.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.205  -1.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.539  -1.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.367  -3.190   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.512  -4.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.976  -3.745   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.296  -2.238   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   28                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17                                                       
CONECT   25   13   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   12                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₃N₃O₂

Average Mass

363.3760 Da

Monoisotopic Mass

363.10078 Da

IUPAC Name

2-[(6E)-12-oxo-6H,12H-indolo[2,1-b]quinazolin-6-ylidene]-2,3-dihydro-1H-indol-3-one

Traditional Name

2-[(6E)-12-oxoindolo[2,1-b]quinazolin-6-ylidene]-1H-indol-3-one

CAS Registry Number

Not Available

SMILES

O=C1\C(NC2=C1C=CC=C2)=C1\C2=CC=CC=C2N2C1=NC1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19+

InChI Key

DXENDDMPDZMHSQ-FMQUCBEESA-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
Candida lipolitica	Fungi	KNApSAcK
Isatis tinctoria	Plant	KNApSAcK
Polygonum tinctorium	Plant	KNApSAcK
Strobilanthes cusia	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoloquinazolines. These are polycyclic aromatic compounds containing an indole fused to a quinazoline. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Quinazoline is a heterocyclic compound consisting of two fused six-membered simple aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Indoloquinazolines

Alternative Parents

Substituents

Indoloquinazoline
Indole
Indole or derivatives
Dihydroindole
Aryl ketone
Pyrimidone
Secondary aliphatic/aromatic amine
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Lactam
Azacycle
Secondary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	3.87	ALOGPS
logP	3.88	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.77 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	110.14 m³·mol⁻¹	ChemAxon
Polarizability	39.22 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00026237

Chemspider ID

2299900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vivek-Ananth RP, Rana A, Rajan N, Biswal HS, Samal A: In Silico Identification of Potential Natural Product Inhibitors of Human Proteases Key to SARS-CoV-2 Infection. Molecules. 2020 Aug 22;25(17):3822. doi: 10.3390/molecules25173822. [PubMed:32842606 ]

Showing NP-Card for Candidine (NP0068329)

MOL for NP0068329 (Candidine)

3D MOL for NP0068329 (Candidine)

3D SDF for NP0068329 (Candidine)

3D-SDF for NP0068329 (Candidine)

PDB for NP0068329 (Candidine)

3D PDB for NP0068329 (Candidine)

SMILES for NP0068329 (Candidine)

INCHI for NP0068329 (Candidine)

Structure for NP0068329 (Candidine)

3D Structure for NP0068329 (Candidine)