NP-MRD: Showing NP-Card for Murrastifoline F (NP0068908)

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Record Information

Version

2.0

Created at

2022-04-28 14:10:57 UTC

Updated at

2022-04-28 14:10:57 UTC

NP-MRD ID

NP0068908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Murrastifoline F

Description

Murrastifoline F 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. Murrastifoline F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Murrastifoline F has been detected, but not quantified in, herbs and spices. Murrastifoline F is found in Murraya koenigii . This could make murrastifoline F a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312082D          

 32 37  0  0  0  0            999 V2000
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -4.3980    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
    4.5891   -0.8282    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
    5.0740   -1.4956    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
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -2.2493    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
    0.9694    1.1971    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
    1.2195   -2.7480    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
    1.2195   -1.9230    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
    3.4330   -1.6681    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
    3.9180   -2.3355    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   -3.1605    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
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    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
    3.4330   -3.0030    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
    1.9339   -3.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  2  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  2  0  0  0  0
 25 19  1  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  2  0  0  0  0
 28 20  2  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  3  1  0  0  0  0
 31 23  1  0  0  0  0
 32  4  1  0  0  0  0
 32 24  1  0  0  0  0
M  END

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
   -6.0324    0.1508    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -0.3816    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -0.3175    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.3026   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    0.3451   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    1.0078   -2.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -0.2295   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -0.1829   -0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -1.0904   -1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -2.2905   -2.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -3.0669   -3.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -2.6755   -3.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -1.4957   -2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.7225   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    0.4702   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.2689   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    2.4437   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    3.3154   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    2.7853    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.9549    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    2.2699    0.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    3.4386    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.7743   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -0.8433    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.8955    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -1.5460    2.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -1.9197    2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -2.6156    3.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.8856    3.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.4584    2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -1.7660    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.4987    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201    1.1423    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803   -0.5281    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061    0.1923   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    0.7689   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    1.1397   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.3295   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    1.9719   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -2.6089   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -3.9958   -3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -3.2792   -4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -1.1400   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    0.9960   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    4.3719   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    3.2475    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    3.0930   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    3.7076    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    3.4025    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    4.3664    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    3.4512    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.7340    3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -2.9318    4.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -3.4301    4.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -2.7019    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -1.4763    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 16 15  1  0
 15 23  2  0
 23  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  7  1  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
 23 20  1  0
 14  9  1  0
  5  7  2  0
 14 15  1  0
 32 24  1  0
 32 27  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 19 48  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 16 44  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
M  END


  Mrv0541 05061312082D          

 32 37  0  0  0  0            999 V2000
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -4.3980    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
    4.5891   -0.8282    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
    5.0740   -1.4956    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
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -2.2493    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
    0.9694    1.1971    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
    1.2195   -2.7480    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
    1.2195   -1.9230    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
    3.4330   -1.6681    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
    3.9180   -2.3355    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   -3.1605    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
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    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
    3.4330   -3.0030    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
    1.9339   -3.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  2  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  2  0  0  0  0
 25 19  1  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  2  0  0  0  0
 28 20  2  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  3  1  0  0  0  0
 31 23  1  0  0  0  0
 32  4  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=CC2=C1N(C1=CC=CC=C21)C1=C2C(NC3=CC=CC=C23)=C(OC)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H24N2O2/c1-16-13-20-18-9-6-8-12-22(18)30(28(20)24(14-16)32-4)27-17(2)15-23(31-3)26-25(27)19-10-5-7-11-21(19)29-26/h5-15,29H,1-4H3

> <INCHI_KEY>
OBQIZMYFDVTSTF-UHFFFAOYSA-N

> <FORMULA>
C28H24N2O2

> <MOLECULAR_WEIGHT>
420.5024

> <EXACT_MASS>
420.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.42627825144825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
6.3759999999999994

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.077301838825143

> <JCHEM_PKA_STRONGEST_BASIC>
-4.569335836113112

> <JCHEM_POLAR_SURFACE_AREA>
39.18

> <JCHEM_REFRACTIVITY>
138.8888

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methylcarbazole

> <JCHEM_VEBER_RULE>
1

$$$$

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      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.943  -2.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.944  -8.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -1.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.471  -2.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.035  -1.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.845  -4.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.276  -5.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.276  -3.590   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.408  -3.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.314  -4.360   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.610  -5.900   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.944  -3.590   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.944  -5.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.610  -2.820   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.408  -5.606   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       3.610  -7.440   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5    7   10                                                       
CONECT    6    8    9                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    6   18                                                       
CONECT   10    5   19                                                       
CONECT   11    7   21                                                       
CONECT   12    8   22                                                       
CONECT   13   16   20                                                       
CONECT   14   16   24                                                       
CONECT   15   17   23                                                       
CONECT   16    1   13   14                                                  
CONECT   17    2   15   27                                                  
CONECT   18    9   20   22                                                  
CONECT   19   10   21   25                                                  
CONECT   20   13   18   28                                                  
CONECT   21   11   19   29                                                  
CONECT   22   12   18   30                                                  
CONECT   23   15   26   31                                                  
CONECT   24   14   28   32                                                  
CONECT   25   19   26   27                                                  
CONECT   26   23   25   29                                                  
CONECT   27   17   25   30                                                  
CONECT   28   20   24   30                                                  
CONECT   29   21   26                                                       
CONECT   30   22   27   28                                                  
CONECT   31    3   23                                                       
CONECT   32    4   24                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Value	Source
1,1'-Dimethoxy-3,3'-dimethyl-4,9'-bi-9H-carbazole, 9ci	HMDB

Chemical Formula

C₂₈H₂₄N₂O₂

Average Mass

420.5024 Da

Monoisotopic Mass

420.18378 Da

IUPAC Name

1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole

Traditional Name

1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methylcarbazole

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=CC2=C1N(C1=CC=CC=C21)C1=C2C(NC3=CC=CC=C23)=C(OC)C=C1C

InChI Identifier

InChI=1S/C28H24N2O2/c1-16-13-20-18-9-6-8-12-22(18)30(28(20)24(14-16)32-4)27-17(2)15-23(31-3)26-25(27)19-10-5-7-11-21(19)29-26/h5-15,29H,1-4H3

InChI Key

OBQIZMYFDVTSTF-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
Indole
Methoxyaniline
Anisole
Alkyl aryl ether
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Ether
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	6.54	ALOGPS
logP	6.38	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.89 m³·mol⁻¹	ChemAxon
Polarizability	47.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040787

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020603

KNApSAcK ID

C00027000

Chemspider ID

8607705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10432278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Murrastifoline F (NP0068908)

MOL for NP0068908 (Murrastifoline F)

3D MOL for NP0068908 (Murrastifoline F)

3D SDF for NP0068908 (Murrastifoline F)

3D-SDF for NP0068908 (Murrastifoline F)

PDB for NP0068908 (Murrastifoline F)

3D PDB for NP0068908 (Murrastifoline F)

SMILES for NP0068908 (Murrastifoline F)

INCHI for NP0068908 (Murrastifoline F)

Structure for NP0068908 (Murrastifoline F)

3D Structure for NP0068908 (Murrastifoline F)