NP-MRD: Showing NP-Card for 1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol (NP0249771)

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Record Information

Version

2.0

Created at

2022-09-07 12:25:45 UTC

Updated at

2022-09-07 12:25:46 UTC

NP-MRD ID

NP0249771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol

Description

Mahanimbilol 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-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol is found in Murraya koenigii and Murraya siamensis. 1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol was first documented in 2006 (PMID: 16492527). Based on a literature review very few articles have been published on Mahanimbilol (PMID: 25042058).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214252D          

 25 27  0  0  0  0            999 V2000
    7.6560   -4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -4.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -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
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   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
    4.2575    1.6387    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
    2.3464    0.5840    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
    1.9339   -0.6855    0.0000 N   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
    0.4595   -0.3721    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
    0.1624    1.0256    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
    1.5214    0.5840    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 17 25  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -7.3328    0.6222    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    0.1325    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -1.3090    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    0.9626   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.4678   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.1611    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.5395    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    0.6489   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -0.0854    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.7488    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.8532    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.7508   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -2.5224   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.9082   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -2.8709   -2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.1480   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -0.2530   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.1111    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    0.8408    1.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    1.3141    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    2.2683    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523    2.5371    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.8814   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    0.9341   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    0.6184   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0543   -0.2071    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5037    1.4511    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    1.0731   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843   -1.4687    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -1.7570   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -1.8354    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    2.0015   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.6279   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    0.6136   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349    1.0260    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    2.2296    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.1755   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.5379   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.9803   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.0905    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -0.1961    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -1.7697    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -3.1851   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -2.8621   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -2.6936   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -3.8984   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -1.2646   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    1.1661    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    2.7921    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    3.2973    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755    2.1022   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    0.3929   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 25  2  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 18 11  1  0
 21 20  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 19 48  1  0
 24 52  1  0
 23 51  1  0
 22 50  1  0
 21 49  1  0
M  END


  Mrv1652309072214252D          

 25 27  0  0  0  0            999 V2000
    7.6560   -4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -4.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -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
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   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
    4.2575    1.6387    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
    2.3464    0.5840    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
    1.9339   -0.6855    0.0000 N   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
    0.4595   -0.3721    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
    0.1624    1.0256    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
    1.5214    0.5840    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C(C)=CC2=C1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12+

> <INCHI_KEY>
JSSIAXXILAGJKE-FOWTUZBSSA-N

> <FORMULA>
C23H27NO

> <MOLECULAR_WEIGHT>
333.475

> <EXACT_MASS>
333.209264493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37966093259985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9H-carbazol-2-ol

> <JCHEM_LOGP>
6.689023031333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.66088235503663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.851398532380124

> <JCHEM_PKA_STRONGEST_BASIC>
-6.077805921969575

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
108.53970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9H-carbazol-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.291  -7.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.785  -7.514   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.754  -8.658   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.309  -6.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.803  -5.729   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.327  -4.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.820  -3.944   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.790  -5.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.344  -2.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.838  -2.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.899   0.130   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   17                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇NO

Average Mass

333.4750 Da

Monoisotopic Mass

333.20926 Da

IUPAC Name

1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9H-carbazol-2-ol

Traditional Name

1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9H-carbazol-2-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C(C)=CC2=C1NC1=C2C=CC=C1

InChI Identifier

InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12+

InChI Key

JSSIAXXILAGJKE-FOWTUZBSSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633
Murraya siamensis	LOTUS Database	35616633

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
Aromatic monoterpenoid
Monoterpenoid
Hydroxyindole
Indole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen 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	6.69	ChemAxon
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	36.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.54 m³·mol⁻¹	ChemAxon
Polarizability	40.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

Not Available

Chemspider ID

4510202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5353739

PDB ID

Not Available

ChEBI ID

174523

Good Scents ID

Not Available

References

General References

Hesse R, Kataeva O, Schmidt AW, Knolker HJ: Synthesis of prenyl- and geranyl-substituted carbazole alkaloids by DIBAL-H promoted reductive pyran ring opening of dialkylpyrano[3,2-a]carbazoles. Chemistry. 2014 Jul 28;20(31):9504-9. doi: 10.1002/chem.201403645. Epub 2014 Jul 9. [PubMed:25042058 ]
Adebajo AC, Ayoola OF, Iwalewa EO, Akindahunsi AA, Omisore NO, Adewunmi CO, Adenowo TK: Anti-trichomonal, biochemical and toxicological activities of methanolic extract and some carbazole alkaloids isolated from the leaves of Murraya koenigii growing in Nigeria. Phytomedicine. 2006 Mar;13(4):246-54. doi: 10.1016/j.phymed.2004.12.002. Epub 2005 Sep 19. [PubMed:16492527 ]
LOTUS database [Link]

Showing NP-Card for 1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol (NP0249771)

MOL for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

3D MOL for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

3D SDF for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

3D-SDF for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

PDB for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

3D PDB for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

SMILES for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

INCHI for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

Structure for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)

3D Structure for NP0249771 (1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9h-carbazol-2-ol)