NP-MRD: Showing NP-Card for isocyclomulberrin (NP0226991)

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Record Information

Version

2.0

Created at

2022-09-06 06:11:39 UTC

Updated at

2022-09-06 06:11:39 UTC

NP-MRD ID

NP0226991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isocyclomulberrin

Description

Isocyclomulberrin 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, isocyclomulberrin is considered to be a flavonoid lipid molecule. isocyclomulberrin is found in Artocarpus altilis, Artocarpus integer, Artocarpus elasticus, Artocarpus tonkinensis, Maclura tinctoria and Morus alba. Isocyclomulberrin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1533004171507522D          

 31 34  0  0  0  0            999 V2000
    0.7762   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.7093   -0.6408    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -1.2009    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -1.4857   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -1.4558    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.2012    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -0.3020    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.0617    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    1.5882    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.8730    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.3649    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.1409    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    1.6218   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.2749    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -0.5459    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -1.7739    0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.0118    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -0.8128    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -2.1545    1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -0.2978   -0.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2082   -1.3618   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -2.5575   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -2.8618    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -3.6633   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    0.6266   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    1.9832   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461    2.7983   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    4.1563   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0321    4.9962   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    4.6800   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    3.8332   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    2.4897   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5809    0.4509    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -1.1389    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218   -0.8111    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656   -2.3700   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537   -0.5917   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029   -1.7356   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -1.8752   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -0.6881    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -2.1297    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    2.5888    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    2.9372    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -2.9002    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -0.7714    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -1.1168   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -3.8958    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -2.7726    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -2.1587    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -4.1859   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -4.3552   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -3.2574   -2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    2.4134   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492    5.2013   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    5.7464   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    4.2313   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 19  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17  6  1  0
 16 10  1  0
 31 12  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 19 44  1  1
 26 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 18 43  1  0
M  END

  Mrv1533004171507522D          

 31 34  0  0  0  0            999 V2000
    0.7762   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3

> <INCHI_KEY>
PWHGUSAQRRPLSJ-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.461

> <EXACT_MASS>
420.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12338933093339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trihydroxy-2-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.331954428333335

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872934871583225

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.328806379811088

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820280183957227

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
120.27879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocyclomulberrin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.449  -2.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.457  -1.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.969  -2.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.978  -0.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.986  -3.868   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.027  -2.122   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.051   1.370   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.084  -2.122   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.035   3.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.043   4.281   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.555   3.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.539   5.736   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.994   1.370   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.953  -0.376   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   11   15                                                  
CONECT   22   13   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    9   29                                                  
CONECT   29   28    5   30                                                  
CONECT   30   29                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₆

Average Mass

420.4610 Da

Monoisotopic Mass

420.15729 Da

IUPAC Name

1,3,8-trihydroxy-2-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

Traditional Name

isocyclomulberrin

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O

InChI Identifier

InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3

InChI Key

PWHGUSAQRRPLSJ-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
Artocarpus altilis	LOTUS Database	35616633
Artocarpus champeden	LOTUS Database	35616633
Artocarpus elasticus	LOTUS Database	35616633
Artocarpus tonkinensis	LOTUS Database	35616633
Maclura tinctoria	LOTUS Database	35616633
Morus alba	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
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Polyol
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110934 )

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	4.47	ALOGPS
logP	5.33	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.33	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.28 m³·mol⁻¹	ChemAxon
Polarizability	46.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

5316260

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for isocyclomulberrin (NP0226991)

MOL for NP0226991 (isocyclomulberrin)

3D MOL for NP0226991 (isocyclomulberrin)

3D SDF for NP0226991 (isocyclomulberrin)

3D-SDF for NP0226991 (isocyclomulberrin)

PDB for NP0226991 (isocyclomulberrin)

3D PDB for NP0226991 (isocyclomulberrin)

SMILES for NP0226991 (isocyclomulberrin)

INCHI for NP0226991 (isocyclomulberrin)

Structure for NP0226991 (isocyclomulberrin)

3D Structure for NP0226991 (isocyclomulberrin)