NP-MRD: Showing NP-Card for 1,1'-Bi[2-hydroxy-3-methylcarbazole] (NP0084982)

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Record Information

Version

2.0

Created at

2022-04-29 05:34:52 UTC

Updated at

2022-04-29 05:34:52 UTC

NP-MRD ID

NP0084982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1'-Bi[2-hydroxy-3-methylcarbazole]

Description

1,1'-Bis(2-hydroxy-3-methylcarbazole) belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 1,1'-Bis(2-hydroxy-3-methylcarbazole) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,1'-Bis(2-hydroxy-3-methylcarbazole) has been detected, but not quantified in, herbs and spices. 1,1'-Bi[2-hydroxy-3-methylcarbazole] is found in Murraya koenigii . This could make 1,1'-bis(2-hydroxy-3-methylcarbazole) a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312072D          

 30 35  0  0  0  0            999 V2000
    1.0537   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
M  END

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -2.2508   -3.0299   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -1.9738   -1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069   -1.6483   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.6726   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296   -0.0131   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    0.8899    0.9255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    0.8579    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    1.5556    2.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    1.2589    3.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    0.2859    2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -0.4166    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -0.1358    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.3331   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    0.4231   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6034   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    2.0841   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628    2.3274   -1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    3.5919   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    1.8553   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    0.6686    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -0.0576   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -1.1706    0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -1.1960    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -2.0837    2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -1.7868    2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -0.6674    2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    0.2032    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -0.0645    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -1.3134   -1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -1.5740   -2.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -2.7219   -3.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -3.9508   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.3180   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -2.1889   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    1.5551    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    2.3235    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    1.8081    3.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3916    0.0315    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149   -1.1931    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    2.9461   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    4.1807   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    3.4335   -3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    4.2628   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    2.4158   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.9115    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -2.9720    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401   -2.4912    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -0.4897    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    1.1096    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -2.2975   -3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 29  2  0
 29 30  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29  2  1  0
 21 14  1  0
 28 23  1  0
 12  4  1  0
 28 20  1  0
 12  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 30 50  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END


  Mrv0541 05061312072D          

 30 35  0  0  0  0            999 V2000
    1.0537   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C26H20N2O2/c1-13-11-17-15-7-3-5-9-19(15)27-23(17)21(25(13)29)22-24-18(12-14(2)26(22)30)16-8-4-6-10-20(16)28-24/h3-12,27-30H,1-2H3

> <INCHI_KEY>
BZVSIHKEOLSGNL-UHFFFAOYSA-N

> <FORMULA>
C26H20N2O2

> <MOLECULAR_WEIGHT>
392.4492

> <EXACT_MASS>
392.152477894

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69697758700119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.27546306

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.536296794837348

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.705323493542814

> <JCHEM_PKA_STRONGEST_BASIC>
-5.673689321266793

> <JCHEM_POLAR_SURFACE_AREA>
72.04

> <JCHEM_REFRACTIVITY>
120.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.967  -5.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.677  -4.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.153  -3.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.171  -5.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.123  -2.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.570  -5.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.937  -4.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.140  -3.944   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.600  -3.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.616  -2.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.412  -3.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.370  -1.574   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       2.919  -2.983   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   19                                                       
CONECT   10    6   20                                                       
CONECT   11   13   17                                                       
CONECT   12   14   18                                                       
CONECT   13    1   11   25                                                  
CONECT   14    2   12   26                                                  
CONECT   15    7   17   19                                                  
CONECT   16    8   18   20                                                  
CONECT   17   11   15   23                                                  
CONECT   18   12   16   24                                                  
CONECT   19    9   15   27                                                  
CONECT   20   10   16   28                                                  
CONECT   21   22   23   25                                                  
CONECT   22   21   24   26                                                  
CONECT   23   17   21   27                                                  
CONECT   24   18   22   28                                                  
CONECT   25   13   21   29                                                  
CONECT   26   14   22   30                                                  
CONECT   27   19   23                                                       
CONECT   28   20   24                                                       
CONECT   29   25                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Value	Source
3,3'-Dimethyl-[1,1'-bi-9H-carbazole]-2,2'-diol, 9ci	HMDB

Chemical Formula

C₂₆H₂₀N₂O₂

Average Mass

392.4492 Da

Monoisotopic Mass

392.15248 Da

IUPAC Name

1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol

Traditional Name

1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C26H20N2O2/c1-13-11-17-15-7-3-5-9-19(15)27-23(17)21(25(13)29)22-24-18(12-14(2)26(22)30)16-8-4-6-10-20(16)28-24/h3-12,27-30H,1-2H3

InChI Key

BZVSIHKEOLSGNL-UHFFFAOYSA-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
Murraya koenigii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Hydroxyindole
Indole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	5.72	ALOGPS
logP	6.28	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.07 m³·mol⁻¹	ChemAxon
Polarizability	44.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040776

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020592

KNApSAcK ID

Not Available

Chemspider ID

8583637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10408200

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,1'-Bi[2-hydroxy-3-methylcarbazole] (NP0084982)

MOL for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

3D MOL for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

3D SDF for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

3D-SDF for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

PDB for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

3D PDB for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

SMILES for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

INCHI for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

Structure for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])

3D Structure for NP0084982 (1,1'-Bi[2-hydroxy-3-methylcarbazole])