NP-MRD: Showing NP-Card for 3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde (NP0085095)

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Record Information

Version

2.0

Created at

2022-04-29 05:42:20 UTC

Updated at

2022-04-29 05:42:21 UTC

NP-MRD ID

NP0085095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde

Description

Murrayacinine, also known as AFC, 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. Murrayacinine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Murrayacinine has been detected, but not quantified in, herbs and spices. 3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde is found in Murraya koenigii . This could make murrayacinine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305052D          

 26 29  0  0  0  0            999 V2000
   -1.0828    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    2.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  2  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.2264    1.5159   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.0745   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    2.0435    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.1453   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.6188    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.0009   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -1.5060    0.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5992   -2.7383    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.4528    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.1259    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -0.3362    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -1.3237   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -1.7340   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -2.7785   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -3.3051   -2.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -1.1256   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -0.1387   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    0.2881    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.2534    1.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    1.4856    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407    2.3638    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5289    2.3154    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7967    1.4754   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.6186   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    0.6332   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -1.8958   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    2.3481   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.9687   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835    0.6903   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    1.6004    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    2.9733    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    2.3161    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -0.8272   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -1.5460    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.1261    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.1402   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.7760   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -3.1276    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.4919    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -3.5502    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.1355    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    0.9031    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862   -3.1048   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -1.4323   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    1.7319    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    3.0148    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210    2.9820    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7587    1.4613   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472   -0.0779   -1.6847 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
  7  6  1  6
  7  8  1  0
  7 26  1  0
 26 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 11  2  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
 11 12  1  0
 25 17  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 14 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 10 42  1  0
  9 41  1  0
M  END


  Mrv0541 05061305052D          

 26 29  0  0  0  0            999 V2000
   -1.0828    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    2.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  2  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=O)C=C3C(NC4=CC=CC=C34)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23NO2/c1-15(2)7-6-11-23(3)12-10-18-21-19(13-16(14-25)22(18)26-23)17-8-4-5-9-20(17)24-21/h4-5,7-10,12-14,24H,6,11H2,1-3H3

> <INCHI_KEY>
VEZSSHVWEILOAM-UHFFFAOYSA-N

> <FORMULA>
C23H23NO2

> <MOLECULAR_WEIGHT>
345.4342

> <EXACT_MASS>
345.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.21643640872048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole-5-carbaldehyde

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.441679441000002

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.276700095102782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.957797805783358

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
108.17519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazole-5-carbaldehyde

> <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      -2.021   5.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.575   4.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.229  -0.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.071   1.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.144   0.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.133   1.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.254   2.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.702   2.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.849  -0.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.694  -0.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.342   1.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.156  -0.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.228   3.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.998   4.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.900   4.025   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.691   3.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.407   1.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.539   0.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.921   1.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.480  -0.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.076   0.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.846   2.057   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.464   0.858   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.039  -0.607   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       3.461   4.809   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.308   2.146   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   23                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    7   11                                                       
CONECT    7    6   15                                                       
CONECT    8    4   17                                                       
CONECT    9    5   20                                                       
CONECT   10   12   18                                                       
CONECT   11    6   23                                                       
CONECT   12   10   23                                                       
CONECT   13   16   19                                                       
CONECT   14   16   25                                                       
CONECT   15    1    2    7                                                  
CONECT   16   13   14   22                                                  
CONECT   17    8   19   20                                                  
CONECT   18   10   21   22                                                  
CONECT   19   13   17   21                                                  
CONECT   20    9   17   24                                                  
CONECT   21   18   19   24                                                  
CONECT   22   16   18   26                                                  
CONECT   23    3   11   12   26                                             
CONECT   24   20   21                                                       
CONECT   25   14                                                            
CONECT   26   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde, 9ci	HMDB
AFC	HMDB

Chemical Formula

C₂₃H₂₃NO₂

Average Mass

345.4342 Da

Monoisotopic Mass

345.17288 Da

IUPAC Name

3-methyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole-5-carbaldehyde

Traditional Name

3-methyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazole-5-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1(C)OC2=C(C=O)C=C3C(NC4=CC=CC=C34)=C2C=C1

InChI Identifier

InChI=1S/C23H23NO2/c1-15(2)7-6-11-23(3)12-10-18-21-19(13-16(14-25)22(18)26-23)17-8-4-5-9-20(17)24-21/h4-5,7-10,12-14,24H,6,11H2,1-3H3

InChI Key

VEZSSHVWEILOAM-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
Benzopyran
1-benzopyran
Indole
Alkyl aryl ether
Aryl-aldehyde
Benzenoid
Pyrrole
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Aldehyde
Organooxygen compound
Organonitrogen compound
Organic oxide
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	5.45	ALOGPS
logP	5.44	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	40.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030224

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002043

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102219164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde (NP0085095)

MOL for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

3D MOL for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

3D SDF for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

3D-SDF for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

PDB for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

3D PDB for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

SMILES for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

INCHI for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

Structure for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)

3D Structure for NP0085095 (3,11-Dihydro-3-methyl-3-(4-methyl-3-pentenyl)pyrano[3,2-a]carbazole-5-carboxaldehyde)