NP-MRD: Showing NP-Card for Filiformine (NP0083093)

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Record Information

Version

2.0

Created at

2022-04-29 04:07:47 UTC

Updated at

2022-04-29 04:07:47 UTC

NP-MRD ID

NP0083093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Filiformine

Description

Filiformine 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. Filiformine is found in Cassytha filiformis . Filiformine was first documented in 1998 (PMID: 9677264). Based on a literature review very few articles have been published on Filiformine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206072D          

 26 30  0  0  0  0            999 V2000
    3.5724   -1.2375    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 O   0  0  0  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    2.3149   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -3.0270    0.0000 O   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
    5.0013   -0.4125    0.0000 C   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -6.0615   -0.3692    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    0.7788    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.6579    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.5760    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.7389    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    0.4009    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    1.6350   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    1.7521   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    3.0147   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    0.2690    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.3658   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    1.1521   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.0895    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -0.2953    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -0.4950   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.1777    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -2.4496    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -3.5664    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -3.3481    0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -2.1276    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -0.9887    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -2.0393    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -3.0483    0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.4132   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    3.3606    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    2.7200   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672   -1.1018   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1020   -0.1441   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913   -0.7797    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -1.4865    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    2.5279   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    3.8251   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -0.9525   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311   -1.2263   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.4660   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -2.6217    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -4.5681    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    3.6086    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    4.2428   -0.4690 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 21  2  0
 21 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 22  1  0
 22 23  2  0
 16 13  2  0
 13 14  1  0
 14 15  1  0
 13 12  1  0
 12 11  2  0
 11 26  1  0
 26 25  1  0
 25 24  1  0
  8  3  1  0
 11 10  1  0
 22  5  1  0
 24 12  1  0
 20 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 17 36  1  0
 18 37  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 25 38  1  0
 25 39  1  0
M  END


  Mrv1652304292206072D          

 26 30  0  0  0  0            999 V2000
    3.5724   -1.2375    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 O   0  0  0  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    2.3149   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -3.0270    0.0000 O   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
    5.0013   -0.4125    0.0000 C   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)C1=C3C(C=CN=C3C2=O)=C(OC)C2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO6/c1-23-12-6-10-9(5-11(12)21)14-13-8(3-4-20-15(13)16(10)22)17(24-2)19-18(14)25-7-26-19/h3-6,21H,7H2,1-2H3

> <INCHI_KEY>
WGGQEHHBHHHIFF-UHFFFAOYSA-N

> <FORMULA>
C19H13NO6

> <MOLECULAR_WEIGHT>
351.314

> <EXACT_MASS>
351.074287143

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07286399420925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.268558669333333

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.980271225308662

> <JCHEM_PKA_STRONGEST_BASIC>
2.824488917490967

> <JCHEM_POLAR_SURFACE_AREA>
87.11000000000001

> <JCHEM_REFRACTIVITY>
90.3072

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.321  -6.896   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.853  -7.057   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.479  -5.650   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    7   23                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5                                                       
CONECT   15   10   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    8                                                       
CONECT   20    2   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22    1                                                       
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₃NO₆

Average Mass

351.3140 Da

Monoisotopic Mass

351.07429 Da

IUPAC Name

17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

Traditional Name

17-hydroxy-7,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C1=C3C(C=CN=C3C2=O)=C(OC)C2=C1OCO2

InChI Identifier

InChI=1S/C19H13NO6/c1-23-12-6-10-9(5-11(12)21)14-13-8(3-4-20-15(13)16(10)22)17(24-2)19-18(14)25-7-26-19/h3-6,21H,7H2,1-2H3

InChI Key

WGGQEHHBHHHIFF-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
Cassytha filiformis	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
2-naphthol
Isoquinoline
Naphthalene
Quinoline
Benzodioxole
Anisole
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyridine
Heteroaromatic compound
Ketone
Azacycle
Oxacycle
Organoheterocyclic compound
Acetal
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aldehyde
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	2.17	ALOGPS
logP	2.27	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	2.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.31 m³·mol⁻¹	ChemAxon
Polarizability	35.07 Å³	ChemAxon
Number of Rings	5	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

C00050097

Chemspider ID

9966900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11792226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chang FR, Chao YC, Teng CM, Wu YC: Chemical constituents from Cassytha filiformis II. J Nat Prod. 1998 Jul;61(7):863-6. doi: 10.1021/np970348g. [PubMed:9677264 ]

Showing NP-Card for Filiformine (NP0083093)

MOL for NP0083093 (Filiformine)

3D MOL for NP0083093 (Filiformine)

3D SDF for NP0083093 (Filiformine)

3D-SDF for NP0083093 (Filiformine)

PDB for NP0083093 (Filiformine)

3D PDB for NP0083093 (Filiformine)

SMILES for NP0083093 (Filiformine)

INCHI for NP0083093 (Filiformine)

Structure for NP0083093 (Filiformine)

3D Structure for NP0083093 (Filiformine)