NP-MRD: Showing NP-Card for Pyrayaquinone C (NP0067063)

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Record Information

Version

2.0

Created at

2022-04-28 11:14:54 UTC

Updated at

2022-04-28 11:14:54 UTC

NP-MRD ID

NP0067063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrayaquinone C

Description

(3S)-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,7H,10H,11H-pyrano[3,2-a]carbazole-7,10-dione 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. Pyrayaquinone C is found in Murraya euchrestifolia. Based on a literature review very few articles have been published on (3S)-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,7H,10H,11H-pyrano[3,2-a]carbazole-7,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282213142D          

 27 30  0  0  1  0            999 V2000
    5.0768    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3435    1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  6  0  0  0
 21 22  1  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
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.6860    0.0804   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -0.3867   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.8131   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    0.4543    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    0.1803    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.0405    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    0.8651    0.2303 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9036    1.1487   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.5461    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.8716    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.1037    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.4218    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    2.3726    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    2.0058    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.6670    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -0.0055    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -1.3615    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -1.5242    0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -0.3208    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315   -2.2690    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840   -3.5015   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -1.7086    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7353   -0.4170    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427    0.0863    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    0.4965    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717    1.7440    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.7996    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -0.6730   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    0.1718   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.0816   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -2.1988    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -1.9886   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142   -2.4061   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.4952    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.9041    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.4285    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    2.1294    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    0.8220    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    1.6158   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.8555   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    0.2027   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -1.3501    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527   -1.9217    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    3.4125    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    2.7652    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -2.4473    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3251   -2.3799    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8214   -0.7560    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2789    0.8820    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    0.4223   -0.8800 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  1
  7  8  1  0
  7 27  1  0
 27 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 25  1  0
 25 26  2  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 22 20  1  0
 20 21  2  0
 19 11  2  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
 11 12  1  0
 16 15  1  0
 20 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 22 47  1  0
 10 43  1  0
  9 42  1  0
M  END


  Mrv1652304282213142D          

 27 30  0  0  1  0            999 V2000
    5.0768    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.4596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3435    1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  6  0  0  0
 21 22  1  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
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@]1(C)OC2=CC=C3C(NC4=C3C(=O)C(C)=CC4=O)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23NO3/c1-13(2)6-5-10-23(4)11-9-15-18(27-23)8-7-16-19-21(24-20(15)16)17(25)12-14(3)22(19)26/h6-9,11-12,24H,5,10H2,1-4H3/t23-/m0/s1

> <INCHI_KEY>
MKKICXDLMPFUNZ-QHCPKHFHSA-N

> <FORMULA>
C23H23NO3

> <MOLECULAR_WEIGHT>
361.441

> <EXACT_MASS>
361.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99473001293883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5,13-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11(16),13-hexaene-12,15-dione

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.546922963666668

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.098637172202672

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.900849668783

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915553792558944

> <JCHEM_POLAR_SURFACE_AREA>
59.16

> <JCHEM_REFRACTIVITY>
109.62330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5,13-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11(16),13-hexaene-12,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.477   0.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.404   1.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.035   2.308   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.962   3.847   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.739   1.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.812  -0.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.181  -0.768   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.254  -2.307   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       5.372  -0.607   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.409   0.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.254   1.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.561   3.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.024   3.345   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.179   2.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.871   0.682   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.026  -0.606   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.489  -0.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.204   0.858   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.641   2.146   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.603   0.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.520   1.658   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.871   0.917   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.187   1.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.152   3.257   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.469   4.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.802   3.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.699   2.435   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18   14                                                       
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃NO₃

Average Mass

361.4410 Da

Monoisotopic Mass

361.16779 Da

IUPAC Name

(5S)-5,13-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11(16),13-hexaene-12,15-dione

Traditional Name

(5S)-5,13-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11(16),13-hexaene-12,15-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@]1(C)OC2=CC=C3C(NC4=C3C(=O)C(C)=CC4=O)=C2C=C1

InChI Identifier

InChI=1S/C23H23NO3/c1-13(2)6-5-10-23(4)11-9-15-18(27-23)8-7-16-19-21(24-20(15)16)17(25)12-14(3)22(19)26/h6-9,11-12,24H,5,10H2,1-4H3/t23-/m0/s1

InChI Key

MKKICXDLMPFUNZ-QHCPKHFHSA-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 euchrestifolia	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
Aryl ketone
Alkyl aryl ether
Benzenoid
Vinylogous amide
Heteroaromatic compound
Pyrrole
Ketone
Azacycle
Ether
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
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	4.28	ALOGPS
logP	4.55	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.16 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.62 m³·mol⁻¹	ChemAxon
Polarizability	40.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

162897239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pyrayaquinone C (NP0067063)

MOL for NP0067063 (Pyrayaquinone C)

3D MOL for NP0067063 (Pyrayaquinone C)

3D SDF for NP0067063 (Pyrayaquinone C)

3D-SDF for NP0067063 (Pyrayaquinone C)

PDB for NP0067063 (Pyrayaquinone C)

3D PDB for NP0067063 (Pyrayaquinone C)

SMILES for NP0067063 (Pyrayaquinone C)

INCHI for NP0067063 (Pyrayaquinone C)

Structure for NP0067063 (Pyrayaquinone C)

3D Structure for NP0067063 (Pyrayaquinone C)