NP-MRD: Showing NP-Card for Isocolumbin (NP0137070)

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Record Information

Version

2.0

Created at

2022-05-30 16:40:48 UTC

Updated at

2022-05-30 16:40:48 UTC

NP-MRD ID

NP0137070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isocolumbin

Description

Isocolumbin belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Isocolumbin is an extremely weak basic (essentially neutral) compound (based on its pKa). Isocolumbin is a bitter tasting compound. Outside of the human body, isocolumbin has been detected, but not quantified in, fruits. Isocolumbin is found in Chasmanthera dependens, Cucumis maderaspatanus, Momordica cochinchinensis, Penianthus zenkeri, Rehmannia glutinosa, Tinospora cordifolia, Tinospora smilacina and Vateria indica. This could make isocolumbin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241215162D          

 26 30  0  0  0  0            999 V2000
    2.8559   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.6181   -1.4373   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.3785   -0.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3034   -0.5529    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.3882    0.9756 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7477   -0.2976    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.5606   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   -1.1926   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686   -1.3086    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -0.7903    1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    1.4804    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    1.3992   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    1.7205   -2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.9038   -0.9478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4561    2.0394   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    1.8160    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.5358    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5000    0.4049    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -0.6526    0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9062   -1.6295   -0.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2787   -1.7324    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -0.5770    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    0.6002   -0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7787    1.7763   -0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.2079   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    0.9089   -2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.0099   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.4466   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -1.3234   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -1.1914   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.5580    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.5988    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    0.8530    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.3063   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   -1.5224   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -0.7575    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    0.7722   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.9947   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    2.3880   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    2.6385    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    1.7854    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.1554    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -0.3155    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    1.3752    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -1.2165    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -2.6272   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -2.6865    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313   -0.4597    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.9858   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 26  1  0
 26 24  1  0
 24 25  2  0
 24 22  1  0
 22 23  1  6
 22 21  1  0
 21 20  2  0
  4  5  1  0
  5  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
 13  2  1  0
 22 16  1  0
  6  5  1  0
 18  2  1  0
 20 19  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
 13 36  1  6
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  1
 19 45  1  6
 23 48  1  0
 21 47  1  0
 20 46  1  0
  9 35  1  0
  7 34  1  0
  6 33  1  0
M  END


  Mrv0541 02241215162D          

 26 30  0  0  0  0            999 V2000
    2.8559   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3

> <INCHI_KEY>
AALLCALQGXXWNA-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.95971993956731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.154485321666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.624383809380962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.190311180978236

> <JCHEM_POLAR_SURFACE_AREA>
85.97000000000001

> <JCHEM_REFRACTIVITY>
90.22420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.331  -2.775   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.061  -1.387   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.039  -0.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.652  -0.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.724  -2.337   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.067  -2.117   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.601  -2.629   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.061  -3.140   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.264   1.387   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.264  -0.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.095  -0.730   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.365  -0.292   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.219  -1.752   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.022   3.652   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.022   2.118   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.219   1.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.533   2.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.848   1.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.140  -0.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.382   0.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.752  -0.876   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.752  -2.483   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.702  -3.652   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.163  -2.921   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.382  -1.241   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.916  -0.658   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    1    4                                                       
CONECT    6    7   22                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7                                                            
CONECT    9   10   15                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16   21                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    9   14   16                                                  
CONECT   16   12   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   12   19   22                                                  
CONECT   22    6   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    7   19   24   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
Columbin	HMDB
4-Hydroxy-15,16-epoxycleroda-2,13(16),14-trieno-17,12-18,1-biscarbolactone	HMDB

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3851 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

Traditional Name

5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

CAS Registry Number

Not Available

SMILES

CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1

InChI Identifier

InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3

InChI Key

AALLCALQGXXWNA-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
Chasmanthera dependens	LOTUS Database	35616633
Cucumis maderaspatanus	LOTUS Database	35616633
Momordica cochinchinensis	LOTUS Database	35616633
Penianthus zenkeri	LOTUS Database	35616633
Rehmannia glutinosa	LOTUS Database	35616633
Tinospora cordifolia	LOTUS Database	35616633
Tinospora smilacina	LOTUS Database	35616633
Vateria indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Delta valerolactone
Dihydropyranone
Delta_valerolactone
Pyran
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen 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	2.04	ALOGPS
logP	2.15	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.22 m³·mol⁻¹	ChemAxon
Polarizability	35.96 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

HMDB0036837

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015788

KNApSAcK ID

Not Available

Chemspider ID

196539

KEGG Compound ID

C17508

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

226036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isocolumbin (NP0137070)

MOL for NP0137070 (Isocolumbin)

3D MOL for NP0137070 (Isocolumbin)

3D SDF for NP0137070 (Isocolumbin)

3D-SDF for NP0137070 (Isocolumbin)

PDB for NP0137070 (Isocolumbin)

3D PDB for NP0137070 (Isocolumbin)

SMILES for NP0137070 (Isocolumbin)

INCHI for NP0137070 (Isocolumbin)

Structure for NP0137070 (Isocolumbin)

3D Structure for NP0137070 (Isocolumbin)