NP-MRD: Showing NP-Card for calomelanol h (NP0318592)

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Record Information

Version

2.0

Created at

2022-09-11 19:10:49 UTC

Updated at

2022-09-11 19:10:49 UTC

NP-MRD ID

NP0318592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

calomelanol h

Description

Calomelanol h belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, calomelanol H is considered to be a flavonoid lipid molecule. calomelanol h is found in Pityrogramma calomelanos and Pityrogramma ebenea. Calomelanol h is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523122D          

 30 34  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    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 O   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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 O   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.6061   -2.6785   -2.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.8150   -2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -0.3912   -2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211    0.3820   -1.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1061    0.3271    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    1.4477    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508    1.3993    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3886    0.1519    2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -0.9833    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -0.8973    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.0408   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -1.1414   -1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -1.4658   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -0.5903   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    0.6095   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    0.9139   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    2.1056    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    1.4782    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    2.1370    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    1.5463   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.1959   -0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3343   -0.1601   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649    0.0258   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7394   -0.2976   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898   -0.8279    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8706   -1.1676    1.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -1.0291    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.6947    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.8077   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -2.0712   -2.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    0.0736   -3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -0.2826   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    1.4667   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    2.4360    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    2.2953    2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    0.0345    3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -1.9574    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -1.7851    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -2.3898   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    2.7934    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    2.3092   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    1.9690    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    0.3168   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.4388   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -0.1409   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344   -1.5542    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -1.4419    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -0.8401    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  2  0
 24 23  1  0
 23 22  2  0
 22 28  1  0
 28 27  2  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
 11 12  2  0
 12 30  1  0
 30  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 12 13  1  0
 13 14  2  0
 14 29  1  0
 27 25  1  0
 29 21  1  0
 14 15  1  0
  4 11  1  0
 10  5  1  0
 26 46  1  0
 24 45  1  0
 23 44  1  0
 28 48  1  0
 27 47  1  0
 21 43  1  6
 20 41  1  0
 20 42  1  0
 17 40  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  6
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
M  END


  Mrv1533004191523122D          

 30 34  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    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 O   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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 O   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C3=C(OC(=O)CC3C3=CC=CC=C3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18O6/c25-15-8-6-14(7-9-15)18-11-17(26)23-20(29-18)12-19-22(24(23)28)16(10-21(27)30-19)13-4-2-1-3-5-13/h1-9,12,16,18,25,28H,10-11H2

> <INCHI_KEY>
BQCMJSOAYSMFJF-UHFFFAOYSA-N

> <FORMULA>
C24H18O6

> <MOLECULAR_WEIGHT>
402.402

> <EXACT_MASS>
402.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.766504343898575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-13-(4-hydroxyphenyl)-7-phenyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9-triene-5,11-dione

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.472420084000001

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.486920885295772

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.009681480339477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.949472398604449

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
108.34980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calomelanol H

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23    8                                                       
CONECT   25   16   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₈O₆

Average Mass

402.4020 Da

Monoisotopic Mass

402.11034 Da

IUPAC Name

9-hydroxy-13-(4-hydroxyphenyl)-7-phenyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),9-triene-5,11-dione

Traditional Name

calomelanol H

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C3=C(OC(=O)CC3C3=CC=CC=C3)C=C2O1

InChI Identifier

InChI=1S/C24H18O6/c25-15-8-6-14(7-9-15)18-11-17(26)23-20(29-18)12-19-22(24(23)28)16(10-21(27)30-19)13-4-2-1-3-5-13/h1-9,12,16,18,25,28H,10-11H2

InChI Key

BQCMJSOAYSMFJF-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
Pityrogramma calomelanos	LOTUS Database	35616633
Pityrogramma ebenea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Linear 1,7-diphenylheptane skeleton
Pyranoneoflavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Neoflavonoid skeleton
Flavan
Neoflavan
Pyranocoumarin
Linear pyranocoumarin
Pyranochromene
3,4-dihydrocoumarin
Chromone
Chromane
1-benzopyran
Benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Ketone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140305 )

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	4.15	ALOGPS
logP	4.47	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.35 m³·mol⁻¹	ChemAxon
Polarizability	41.77 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

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

42607934

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for calomelanol h (NP0318592)

MOL for NP0318592 (calomelanol h)

3D MOL for NP0318592 (calomelanol h)

3D SDF for NP0318592 (calomelanol h)

3D-SDF for NP0318592 (calomelanol h)

PDB for NP0318592 (calomelanol h)

3D PDB for NP0318592 (calomelanol h)

SMILES for NP0318592 (calomelanol h)

INCHI for NP0318592 (calomelanol h)

Structure for NP0318592 (calomelanol h)

3D Structure for NP0318592 (calomelanol h)