NP-MRD: Showing NP-Card for calomelanol d (NP0165599)

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Record Information

Version

2.0

Created at

2022-09-03 00:47:08 UTC

Updated at

2022-09-03 00:47:08 UTC

NP-MRD ID

NP0165599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

calomelanol d

Description

Calomelanol d 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 D is considered to be a flavonoid lipid molecule. calomelanol d is found in Pityrogramma calomelanos and Pityrogramma ebenea. Calomelanol d is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502592D          

 31 35  0  0  0  0            999 V2000
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.0809    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 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
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -5.2406   -0.3281   -1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -0.9157   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.5741   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.2204   -1.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0751    1.0942   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.2978    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    2.5324    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    3.6090    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    3.4669   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    2.2324   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -1.2837   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -2.0915    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -3.1049    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -3.3149    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -4.3107    2.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -2.4848    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.6210    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -3.4988    2.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -1.7784    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -1.9490    1.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.8149    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.1146   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    1.0194   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    1.9515   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    2.0180   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    2.9522   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    1.1613   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.2168    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.7024   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -1.4746    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -1.9351   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -1.5143   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    0.2338   -2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.1178   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    0.4939    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    2.6535    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    4.5933    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    4.3236   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    2.0867   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -3.7147    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -4.9112    2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -2.6755    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    0.9911   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    2.6319   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    3.8817   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    1.1978   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   -0.4174    0.9329 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 19  2  0
 19 20  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
 12 31  1  0
 31  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
  4 11  1  0
 11 30  2  0
 30 29  1  0
 27 25  1  0
 29 21  1  0
 30 16  1  0
 11 12  1  0
 10  5  1  0
 26 45  1  0
 24 44  1  0
 23 43  1  0
 28 47  1  0
 27 46  1  0
 20 42  1  0
 15 41  1  0
 13 40  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  6
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
M  END


  Mrv1533004251502592D          

 31 35  0  0  0  0            999 V2000
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.0809    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 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
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C3OC(=O)CC(C4=CC=CC=C4)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H16O7/c25-14-8-6-13(7-9-14)23-22(29)21(28)20-16(26)11-17-19(24(20)31-23)15(10-18(27)30-17)12-4-2-1-3-5-12/h1-9,11,15,25-26,29H,10H2

> <INCHI_KEY>
GQAGUHWGUCXTSY-UHFFFAOYSA-N

> <FORMULA>
C24H16O7

> <MOLECULAR_WEIGHT>
416.385

> <EXACT_MASS>
416.089602855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.378695902796416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-10-phenyl-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.097176819333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.491696571317702

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.672844247500206

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8489932163798537

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
111.94130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calomelanol D

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104  -2.516   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.034  -3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.724  -5.184   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.104  -7.851   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.206  -6.517   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.414  -1.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104   0.151   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   1.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414   1.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.184   0.151   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206  -1.183   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.746  -1.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.516   0.151   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.746   1.485   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.516   2.818   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.206   1.485   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564   0.151   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5   17                                                  
CONECT   17   16    2   18                                                  
CONECT   18   17                                                            
CONECT   19    7   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    3   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₆O₇

Average Mass

416.3850 Da

Monoisotopic Mass

416.08960 Da

IUPAC Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-10-phenyl-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

Traditional Name

calomelanol D

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C3OC(=O)CC(C4=CC=CC=C4)C3=C2O1

InChI Identifier

InChI=1S/C24H16O7/c25-14-8-6-13(7-9-14)23-22(29)21(28)20-16(26)11-17-19(24(20)31-23)15(10-18(27)30-17)12-4-2-1-3-5-12/h1-9,11,15,25-26,29H,10H2

InChI Key

GQAGUHWGUCXTSY-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
3-hydroxyflavone
Pyranoneoflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Neoflavan
Neoflavonoid skeleton
Pyranocoumarin
Angular pyranocoumarin
Pyranochromene
3,4-dihydrocoumarin
Chromone
1-benzopyran
Chromane
Benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111991 )

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	3.82	ALOGPS
logP	4.1	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.94 m³·mol⁻¹	ChemAxon
Polarizability	41.38 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

44259049

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for calomelanol d (NP0165599)

MOL for NP0165599 (calomelanol d)

3D MOL for NP0165599 (calomelanol d)

3D SDF for NP0165599 (calomelanol d)

3D-SDF for NP0165599 (calomelanol d)

PDB for NP0165599 (calomelanol d)

3D PDB for NP0165599 (calomelanol d)

SMILES for NP0165599 (calomelanol d)

INCHI for NP0165599 (calomelanol d)

Structure for NP0165599 (calomelanol d)

3D Structure for NP0165599 (calomelanol d)