NP-MRD: Showing NP-Card for Fumarofine (NP0069307)

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Record Information

Version

2.0

Created at

2022-04-28 14:40:22 UTC

Updated at

2022-04-28 14:40:22 UTC

NP-MRD ID

NP0069307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumarofine

Description

Fumarostelline belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). Fumarofine is found in Fumaria densiflora, Fumaria microcarpa and Fumaria officinalis . Based on a literature review very few articles have been published on Fumarostelline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216402D          

 27 31  0  0  1  0            999 V2000
    9.3442   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157   -2.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -2.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -2.2439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0302   -1.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4161   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -0.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -1.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243   -0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022   -0.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991    0.5161    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  1  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  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 11 23  1  6  0  0  0
  9 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.4663    3.9132    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    3.8151    2.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    2.7561    1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.7658    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.7231    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    0.6250    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    1.6444    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.6888    2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    3.6926    2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -0.2983    0.6023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8904   -0.6841    1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.4032   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.6252   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -0.6297   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -1.7659   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.8661   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -2.8769   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -1.7716   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.6325   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    0.3201   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -0.2741   -1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.4792   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.4921   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8965   -1.4079   -1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3700   -2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -1.5669   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -0.1840   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267    4.5931    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877    4.2977    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182    2.9397    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    1.7910    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    1.6317    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    3.6069    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -0.4803    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -3.7784   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -3.7740   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -0.4774   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    0.3300   -2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -2.3561    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.4214   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -2.1161   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -2.2275   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -1.9015    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -2.2231   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.1942   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.3016   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  1  0
 24 23  1  0
 23 15  1  0
 15 14  2  0
 14 12  1  0
 12 13  2  0
 12 10  1  0
 10 11  1  1
 14 19  1  0
 19 18  2  0
 18 22  1  0
 22 21  1  0
 21 20  1  0
 18 17  1  0
 17 16  2  0
  5  4  2  0
  4  3  1  0
 10  6  1  0
 20 19  1  0
 10 23  1  0
 16 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  9 33  1  0
  7 32  1  0
 27 45  1  0
 27 46  1  0
 26 43  1  0
 26 44  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
 23 39  1  1
 11 34  1  0
 21 37  1  0
 21 38  1  0
 17 36  1  0
 16 35  1  0
  4 31  1  0
M  END


  Mrv1652304282216402D          

 27 31  0  0  1  0            999 V2000
    9.3442   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157   -2.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -2.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -2.2439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0302   -1.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4161   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -0.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -0.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -1.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243   -0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022   -0.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991    0.5161    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  1  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  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 11 23  1  6  0  0  0
  9 24  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2C(CCN(C)[C@H]3C4=C(C(=O)[C@@]23O)C2=C(OCO2)C=C4)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(24)18(21)11-3-4-14-17(27-9-26-14)16(11)19(20)23/h3-4,7-8,18,22,24H,5-6,9H2,1-2H3/t18-,20+/m0/s1

> <INCHI_KEY>
BJGPRDJBNLOGMI-AZUAARDMSA-N

> <FORMULA>
C20H19NO6

> <MOLECULAR_WEIGHT>
369.373

> <EXACT_MASS>
369.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.073601338195985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12R)-12,15-dihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0^{2,10}.0^{5,9}.0^{13,18}]henicosa-2(10),3,5(9),13,15,17-hexaen-11-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7575569053333329

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.669379828997332

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.031240172300093

> <JCHEM_PKA_STRONGEST_BASIC>
5.413563967600294

> <JCHEM_POLAR_SURFACE_AREA>
88.46000000000001

> <JCHEM_REFRACTIVITY>
96.2501

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R)-12,15-dihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0^{2,10}.0^{5,9}.0^{13,18}]henicosa-2(10),3,5(9),13,15,17-hexaen-11-one

> <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      17.443  -1.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.209  -0.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.794  -0.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.613  -2.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.847  -3.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.262  -2.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.896  -4.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.723  -5.849   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.212  -5.554   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.500  -4.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.123  -2.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.977  -1.752   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.135  -0.220   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.644  -2.525   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.968  -4.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.825  -5.063   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.360  -4.590   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.037  -3.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.179  -2.052   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.550  -0.646   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.019  -0.810   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.701  -2.317   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.485  -1.284   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.290  -6.788   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.389   1.277   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.857  -0.566   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.038   0.963   0.000  0.00  0.00           C+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10    4   12   23                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   11                                                            
CONECT   24    9                                                            
CONECT   25    2                                                            
CONECT   26    1   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₆

Average Mass

369.3730 Da

Monoisotopic Mass

369.12124 Da

IUPAC Name

(1S,12R)-12,15-dihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0^{2,10}.0^{5,9}.0^{13,18}]henicosa-2(10),3,5(9),13,15,17-hexaen-11-one

Traditional Name

(1S,12R)-12,15-dihydroxy-16-methoxy-21-methyl-6,8-dioxa-21-azapentacyclo[10.9.0.0^{2,10}.0^{5,9}.0^{13,18}]henicosa-2(10),3,5(9),13,15,17-hexaen-11-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(CCN(C)[C@H]3C4=C(C(=O)[C@@]23O)C2=C(OCO2)C=C4)=C1

InChI Identifier

InChI=1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(24)18(21)11-3-4-14-17(27-9-26-14)16(11)19(20)23/h3-4,7-8,18,22,24H,5-6,9H2,1-2H3/t18-,20+/m0/s1

InChI Key

BJGPRDJBNLOGMI-AZUAARDMSA-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
Fumaria densiflora	Plant	KNApSAcK
Fumaria microcarpa	Plant	KNApSAcK
Fumaria officinalis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
Indanone
Benzodioxole
Indane
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Azepine
Aralkylamine
Benzenoid
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Ketone
Acetal
Ether
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
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	1.75	ALOGPS
logP	1.76	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	5.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.25 m³·mol⁻¹	ChemAxon
Polarizability	38.07 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

Not Available

Chemspider ID

158438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fumarofine (NP0069307)

MOL for NP0069307 (Fumarofine)

3D MOL for NP0069307 (Fumarofine)

3D SDF for NP0069307 (Fumarofine)

3D-SDF for NP0069307 (Fumarofine)

PDB for NP0069307 (Fumarofine)

3D PDB for NP0069307 (Fumarofine)

SMILES for NP0069307 (Fumarofine)

INCHI for NP0069307 (Fumarofine)

Structure for NP0069307 (Fumarofine)

3D Structure for NP0069307 (Fumarofine)