NP-MRD: Showing NP-Card for Romucosine F (NP0069259)

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Record Information

Version

2.0

Created at

2022-04-28 14:36:40 UTC

Updated at

2022-04-28 14:36:40 UTC

NP-MRD ID

NP0069259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Romucosine F

Description

3-Chloro-5,6,6aalpha,7-tetrahydro-1,2,9,10-tetramethoxy-4H-dibenzo[de,g]quinoline-6-carboxylic acid methyl ester belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Romucosine F is found in Annona glabra , Annona purpurea and Rollinia mucosa . Based on a literature review very few articles have been published on 3-Chloro-5,6,6aalpha,7-tetrahydro-1,2,9,10-tetramethoxy-4H-dibenzo[de,g]quinoline-6-carboxylic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216362D          

 30 33  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  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
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    6.2910    1.6170   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.7435   -0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    1.0377   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    2.1317   -0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.1704    0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -1.0861    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -2.2580    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -2.0763    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -3.2333    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -4.7904   -0.0182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -3.1722   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -4.3470   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -4.8385   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.9120   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -2.0056   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.3822    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.7899    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -0.8466    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    0.3576    0.7367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2157    1.6032    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    1.7078    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    2.9763    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105    3.0539    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    4.2897    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    5.4474    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    1.9586   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    2.0009   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    0.8838   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    0.6777   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    0.5630    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    1.4914   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912    2.6871   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    1.3471   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.0487    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -1.1734    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -3.1395    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -2.4851   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -5.8253   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -4.1883   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -5.0093   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -2.3184    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -1.6763    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -3.4164    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    0.4773    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.6444   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    2.4692    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    3.8161    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    5.4606   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    5.5468    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    6.3070   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    1.2384   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    0.2465    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616    0.2178   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.1516   -0.0905 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 19  5  1  0
 30 21  1  0
 18  8  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  1
 20 45  1  0
 20 46  1  0
 22 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
M  END


  Mrv1652304282216362D          

 30 33  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  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
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N1CCC2=C(Cl)C(OC)=C(OC)C3=C2[C@@H]1CC1=CC(OC)=C(OC)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClNO6/c1-26-15-9-11-8-14-17-12(6-7-24(14)22(25)30-5)19(23)21(29-4)20(28-3)18(17)13(11)10-16(15)27-2/h9-10,14H,6-8H2,1-5H3/t14-/m0/s1

> <INCHI_KEY>
RPHCKLTWNKAFON-AWEZNQCLSA-N

> <FORMULA>
C22H24ClNO6

> <MOLECULAR_WEIGHT>
433.89

> <EXACT_MASS>
433.1292152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.509969067311275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (9S)-14-chloro-4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.5209571149999994

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3152321583980076

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
112.57869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (9S)-14-chloro-4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate

> <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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -0.000   4.620   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   15                                                            
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27    2   28                                                       
CONECT   28   27                                                            
CONECT   29    1   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
3-Chloro-5,6,6aalpha,7-tetrahydro-1,2,9,10-tetramethoxy-4H-dibenzo[de,g]quinoline-6-carboxylate methyl ester	Generator

Chemical Formula

C₂₂H₂₄ClNO₆

Average Mass

433.8900 Da

Monoisotopic Mass

433.12922 Da

IUPAC Name

methyl (9S)-14-chloro-4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate

Traditional Name

methyl (9S)-14-chloro-4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)N1CCC2=C(Cl)C(OC)=C(OC)C3=C2[C@@H]1CC1=CC(OC)=C(OC)C=C31

InChI Identifier

InChI=1S/C22H24ClNO6/c1-26-15-9-11-8-14-17-12(6-7-24(14)22(25)30-5)19(23)21(29-4)20(28-3)18(17)13(11)10-16(15)27-2/h9-10,14H,6-8H2,1-5H3/t14-/m0/s1

InChI Key

RPHCKLTWNKAFON-AWEZNQCLSA-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
Annona glabra	Plant	KNApSAcK
Annona purpurea	Plant	KNApSAcK
Rollinia mucosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
Aryl chloride
Aryl halide
Benzenoid
Methylcarbamate
Carbamic acid ester
Azacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen 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	3.7	ALOGPS
logP	3.52	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.58 m³·mol⁻¹	ChemAxon
Polarizability	45.51 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

8964238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10788925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Romucosine F (NP0069259)

MOL for NP0069259 (Romucosine F)

3D MOL for NP0069259 (Romucosine F)

3D SDF for NP0069259 (Romucosine F)

3D-SDF for NP0069259 (Romucosine F)

PDB for NP0069259 (Romucosine F)

3D PDB for NP0069259 (Romucosine F)

SMILES for NP0069259 (Romucosine F)

INCHI for NP0069259 (Romucosine F)

Structure for NP0069259 (Romucosine F)

3D Structure for NP0069259 (Romucosine F)