NP-MRD: Showing NP-Card for 11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione (NP0178261)

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Record Information

Version

2.0

Created at

2022-09-03 16:13:36 UTC

Updated at

2022-09-03 16:13:36 UTC

NP-MRD ID

NP0178261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione

Description

Citropone B belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. 11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione is found in Citrus maxima. Based on a literature review very few articles have been published on Citropone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218132D          

 30 32  0  0  0  0            999 V2000
    0.0952   -4.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -3.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -2.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -2.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -3.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -3.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -4.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -3.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -4.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -3.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -4.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -4.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -5.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -5.8123    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.6040   -2.3401   -2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -1.3799   -1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.7081   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -2.9655   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -3.2584   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -4.4045   -1.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -2.2790   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.6106   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -3.8852   -1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.6336   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -2.0695   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -1.5847    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812   -0.3555    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3257   -0.2070    2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    0.7556    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    1.8891    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    3.1851    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    1.8773    2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    0.7621    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    1.8462   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.3371   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -0.0653   -0.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    1.2108    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.9836   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -0.6536   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.6595   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.7480    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    1.7653    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    2.9544    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    1.7403    1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -3.1191   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -2.8679   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -1.9027   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -3.7484   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -4.2682   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.8660   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888   -2.2100    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    3.5820    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    3.1275    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    3.9285    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290    2.0414    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.5012    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    2.0836   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.9192    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.5834   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    0.6540   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -0.1313    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    2.8343    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.1322   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    3.9025    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    0.6902    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    2.4336    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    2.0272    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 21 19  1  0
 19 20  2  0
 19 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 11  2  0
 25  3  1  0
 24  7  1  0
 11 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 12 37  1  0
 11 36  1  0
M  END


  Mrv1652309032218132D          

 30 32  0  0  0  0            999 V2000
    0.0952   -4.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -3.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -2.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -2.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -3.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -3.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -4.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -3.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -4.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -3.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -4.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -4.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -5.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -5.8123    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C2=C(O)C3=C(N(C)C2=C1CC=C(C)C)C(=O)C(=C(C)O)C(=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H23NO6/c1-11(2)6-7-13-17(30-5)10-16(27)19-20(13)24(4)21-14(22(19)28)8-9-15(26)18(12(3)25)23(21)29/h6,8-10,25,28H,7H2,1-5H3

> <INCHI_KEY>
FUBNDLKKJUQJCV-UHFFFAOYSA-N

> <FORMULA>
C23H23NO6

> <MOLECULAR_WEIGHT>
409.438

> <EXACT_MASS>
409.152537465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46005476641096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)-1H,5H,6H,7H,8H-cyclohepta[b]quinoline-1,6,8-trione

> <JCHEM_LOGP>
1.6445924836666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.777426351837976

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7062097670246725

> <JCHEM_PKA_STRONGEST_BASIC>
2.5575217955515575

> <JCHEM_POLAR_SURFACE_AREA>
104.14

> <JCHEM_REFRACTIVITY>
121.03399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.178  -7.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.178  -6.230   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.511  -5.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.511  -3.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.845  -3.150   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.845  -1.610   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.179  -3.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.512  -3.150   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.512  -1.610   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.846  -3.920   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.050  -2.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.551  -3.302   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.220  -4.690   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.760  -4.690   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.551  -6.077   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.512  -7.281   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.949  -8.715   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.034  -7.052   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.050  -6.420   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.707  -7.921   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.846  -5.460   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.512  -6.230   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.512  -7.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.179  -5.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.845  -6.230   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.845  -7.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.179  -8.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.179 -10.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.512 -10.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.845 -10.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   10   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    7   25                                                  
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃NO₆

Average Mass

409.4380 Da

Monoisotopic Mass

409.15254 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C3=C(N(C)C2=C1CC=C(C)C)C(=O)C(=C(C)O)C(=O)C=C3

InChI Identifier

InChI=1S/C23H23NO6/c1-11(2)6-7-13-17(30-5)10-16(27)19-20(13)24(4)21-14(22(19)28)8-9-15(26)18(12(3)25)23(21)29/h6,8-10,25,28H,7H2,1-5H3

InChI Key

FUBNDLKKJUQJCV-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, 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
Citrus maxima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Tropone
Anisole
Hydroxypyridine
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous ester
Vinylogous amide
Vinylogous acid
Cyclic ketone
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052246

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

136762824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione (NP0178261)

MOL for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

3D MOL for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

3D SDF for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

3D-SDF for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

PDB for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

3D PDB for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

SMILES for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

INCHI for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

Structure for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)

3D Structure for NP0178261 (11-hydroxy-7-(1-hydroxyethylidene)-3-methoxy-5-methyl-4-(3-methylbut-2-en-1-yl)cyclohepta[b]quinoline-1,6,8-trione)