NP-MRD: Showing NP-Card for Diosbulbin C (NP0137065)

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Record Information

Version

2.0

Created at

2022-05-30 16:40:39 UTC

Updated at

2022-05-30 16:40:39 UTC

NP-MRD ID

NP0137065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diosbulbin C

Description

Diosbulbin C belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Diosbulbin C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, diosbulbin C has been detected, but not quantified in, root vegetables. This could make diosbulbin C a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061309202D          

 26 30  0  0  0  0            999 V2000
    0.8881    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    0.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    2.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24  3  1  0  0  0  0
 24  8  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.9495   -1.4124    1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -0.5953    0.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7811    0.3822    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -0.4244   -0.1195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5441    0.4623   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.0221   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    1.7745   -2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.6766   -2.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.9039   -2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.5154   -0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -1.5121   -0.4603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0457   -1.2907   -1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -1.6432   -1.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9954   -2.6949   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -2.8665   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -3.8463    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.3618   -0.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7075   -0.0103    0.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259    1.5240    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    1.9289    0.9323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6082    2.6816   -0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.8057    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.3246    0.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1022   -0.2533   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.2322   -2.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482   -0.2091   -0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -2.0155    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.7484    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -2.1077    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    1.2958    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.6737    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -0.8219    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922    0.9262   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500    2.3389   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.6758   -2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -2.0698   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -0.2719   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -1.8621   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.4301   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -0.3074    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.8951   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    1.8903    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    2.6281    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    2.8270   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446    1.2590    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865    0.4595    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -1.2687    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265    0.2045   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  1  0
 20 19  1  0
 19 18  1  0
 23 24  1  0
 24 26  1  0
 24 25  2  0
  4  5  1  0
  5  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
 11  2  1  0
 15 11  1  0
 18 17  1  0
  6  5  1  0
 18  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  1
 12 36  1  0
 12 37  1  0
 13 38  1  6
 17 39  1  6
 23 47  1  1
 22 45  1  0
 22 46  1  0
 20 43  1  1
 21 44  1  0
 19 41  1  0
 19 42  1  0
 18 40  1  1
 26 48  1  0
  9 35  1  0
  7 34  1  0
  6 33  1  0
M  END


  Mrv0541 05061309202D          

 26 30  0  0  0  0            999 V2000
    0.8881    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    0.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    2.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24  3  1  0  0  0  0
 24  8  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)

> <INCHI_KEY>
UYALWPKCIMKALF-UHFFFAOYSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.3738

> <EXACT_MASS>
362.136553058

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32892363988794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.9422648529999996

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.249404924361162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.331687112676829

> <JCHEM_PKA_STRONGEST_BASIC>
-2.702466396861263

> <JCHEM_POLAR_SURFACE_AREA>
106.2

> <JCHEM_REFRACTIVITY>
86.54849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.658   4.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.736   6.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.212   6.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.691   2.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.457   4.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.031   4.238   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.283   1.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.146   4.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.695   4.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.994   4.241   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.849   1.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.615   3.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.425   3.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.449   0.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.312   1.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.546   0.204   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.150  -0.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.993   3.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.100   1.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.836   5.531   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.083   0.120   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.704  -1.086   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.532  -0.719   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.084   5.296   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.276  -0.833   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.389   2.163   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    9                                                       
CONECT    3    2   24                                                       
CONECT    4   10   11                                                       
CONECT    5   10   12                                                       
CONECT    6   13   18                                                       
CONECT    7   14   19                                                       
CONECT    8    9   24                                                       
CONECT    9    2    8   13                                                  
CONECT   10    4    5   20                                                  
CONECT   11    4   15   16                                                  
CONECT   12    5   15   18                                                  
CONECT   13    6    9   26                                                  
CONECT   14    7   15   25                                                  
CONECT   15   11   12   14                                                  
CONECT   16   11   21   22                                                  
CONECT   17   19   23   25                                                  
CONECT   18    1    6   12   19                                             
CONECT   19    7   17   18   26                                             
CONECT   20   10                                                            
CONECT   21   16                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24    3    8                                                       
CONECT   25   14   17                                                       
CONECT   26   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
3-(Furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylate	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Mass

362.3738 Da

Monoisotopic Mass

362.13655 Da

IUPAC Name

3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

Traditional Name

3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.0¹,⁵.0⁶,¹¹]pentadecane-10-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1

InChI Identifier

InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22)

InChI Key

UYALWPKCIMKALF-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
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	1.02	ALOGPS
logP	0.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.55 m³·mol⁻¹	ChemAxon
Polarizability	36.33 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

HMDB0036778

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015720

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Diosbulbin C (NP0137065)

MOL for NP0137065 (Diosbulbin C)

3D MOL for NP0137065 (Diosbulbin C)

3D SDF for NP0137065 (Diosbulbin C)

3D-SDF for NP0137065 (Diosbulbin C)

PDB for NP0137065 (Diosbulbin C)

3D PDB for NP0137065 (Diosbulbin C)

SMILES for NP0137065 (Diosbulbin C)

INCHI for NP0137065 (Diosbulbin C)

Structure for NP0137065 (Diosbulbin C)

3D Structure for NP0137065 (Diosbulbin C)