NP-MRD: Showing NP-Card for 8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one (NP0260532)

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Record Information

Version

2.0

Created at

2022-09-08 02:43:43 UTC

Updated at

2022-09-08 02:43:43 UTC

NP-MRD ID

NP0260532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

Description

Kumanon M belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. 8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one is found in Morus lhou. Based on a literature review very few articles have been published on kumanon M.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204432D          

 62 69  0  0  1  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -2.4750    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  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  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  2  0  0  0  0
 21 45  1  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 51 53  1  0  0  0  0
 54 51  1  6  0  0  0
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 18 55  1  0  0  0  0
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 58 60  2  0  0  0  0
 17 60  1  0  0  0  0
 60 61  1  0  0  0  0
  6 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
   -8.9937    2.2356    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1575    2.5204    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1183    3.9529    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4349   -0.8025   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7584   -0.5941   -3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669    0.1941   -4.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.4156   -5.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    0.7596   -3.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510    0.5440   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1471   -1.0462    0.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0755    1.6048   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3509   -0.7886   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -2.1621   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4132   -2.8956    0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   -2.7091   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458   -1.9260   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -2.4680   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4006    0.0851    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5989   -0.3196    2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.1909    3.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0317    1.9460    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1401    3.1885    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6020    3.9072   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687    4.2898    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8626    1.9271   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -0.3900    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9982    0.0002    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3119   -0.3145    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082204432D          

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M  END
> <DATABASE_ID>
NP0260532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(OC2=C([C@H]3OC4=CC(O)=C5C(=O)C(CC=C(C)C)=C(OC5=C4[C@@H]4C=C(C)CC(C)(C)[C@H]34)C3=CC=C(O)C=C3O)C(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H48O12/c1-22(2)8-12-29-43(58)39-34(55)19-35(56)41(48(39)62-46(29)28-15-11-26(52)18-33(28)54)49-42-31(16-24(5)21-50(42,6)7)38-37(60-49)20-36(57)40-44(59)30(13-9-23(3)4)45(61-47(38)40)27-14-10-25(51)17-32(27)53/h8-11,14-20,31,42,49,51-57H,12-13,21H2,1-7H3/t31-,42-,49+/m0/s1

> <INCHI_KEY>
YWQPZNOGOSHEGB-JKZLFOTOSA-N

> <FORMULA>
C50H48O12

> <MOLECULAR_WEIGHT>
840.922

> <EXACT_MASS>
840.314576986

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
90.68324143407472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S,13R,18R)-4-(2,4-dihydroxyphenyl)-12-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-8-yl]-8-hydroxy-14,14,16-trimethyl-5-(3-methylbut-2-en-1-yl)-3,11-dioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,4,7,9,16-pentaen-6-one

> <JCHEM_LOGP>
10.014894602666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.159574949576517

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1229342731056775

> <JCHEM_PKA_STRONGEST_BASIC>
-4.928012077461138

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
238.36700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12S,13R,18R)-4-(2,4-dihydroxyphenyl)-12-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4-oxochromen-8-yl]-8-hydroxy-14,14,16-trimethyl-5-(3-methylbut-2-en-1-yl)-3,11-dioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,4,7,9,16-pentaen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.327   0.360   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.347   0.360   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   61                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18   60                                                  
CONECT   18   17   19   55                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   44                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35   43                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35   42                                                  
CONECT   42   41                                                            
CONECT   43   34   44                                                       
CONECT   44   43   25   45                                                  
CONECT   45   44   21   46                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   19   46                                                  
CONECT   55   18   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   17   61                                                  
CONECT   61   60    6   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₄₈O₁₂

Average Mass

840.9220 Da

Monoisotopic Mass

840.31458 Da

IUPAC Name

(12S,13R,18R)-4-(2,4-dihydroxyphenyl)-12-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-8-yl]-8-hydroxy-14,14,16-trimethyl-5-(3-methylbut-2-en-1-yl)-3,11-dioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,4,7,9,16-pentaen-6-one

Traditional Name

(12S,13R,18R)-4-(2,4-dihydroxyphenyl)-12-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4-oxochromen-8-yl]-8-hydroxy-14,14,16-trimethyl-5-(3-methylbut-2-en-1-yl)-3,11-dioxatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,4,7,9,16-pentaen-6-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC2=C([C@H]3OC4=CC(O)=C5C(=O)C(CC=C(C)C)=C(OC5=C4[C@@H]4C=C(C)CC(C)(C)[C@H]34)C3=CC=C(O)C=C3O)C(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1O

InChI Identifier

InChI=1S/C50H48O12/c1-22(2)8-12-29-43(58)39-34(55)19-35(56)41(48(39)62-46(29)28-15-11-26(52)18-33(28)54)49-42-31(16-24(5)21-50(42,6)7)38-37(60-49)20-36(57)40-44(59)30(13-9-23(3)4)45(61-47(38)40)27-14-10-25(51)17-32(27)53/h8-11,14-20,31,42,49,51-57H,12-13,21H2,1-7H3/t31-,42-,49+/m0/s1

InChI Key

YWQPZNOGOSHEGB-JKZLFOTOSA-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
Morus lhou	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
8-prenylated flavone
3-prenylated flavan
Pyranoflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Pyranochromene
Chromone
Chromane
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	10.01	ChemAxon
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	238.37 m³·mol⁻¹	ChemAxon
Polarizability	90.68 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

23327192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559625

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one (NP0260532)

MOL for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D MOL for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D SDF for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D-SDF for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

PDB for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D PDB for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

SMILES for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

INCHI for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

Structure for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)

3D Structure for NP0260532 (8-[(8s,8ar,12ar)-2-(2,4-dihydroxyphenyl)-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-en-1-yl)-4-oxo-8h,8ah,10h,12ah-chromeno[7,8-c]isochromen-8-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one)