NP-MRD: Showing NP-Card for mallotojaponin B (NP0043272)

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Record Information

Version

2.0

Created at

2021-06-21 00:43:40 UTC

Updated at

2021-06-30 00:18:52 UTC

NP-MRD ID

NP0043272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mallotojaponin B

Provided By

JEOL Database JEOL Logo

Description

Mallotojaponin B belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. mallotojaponin B is found in Mallotus oppositifolius. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on Mallotojaponin B (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26828239).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 63 64  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102433D          

 63 64  0  0  0  0            999 V2000
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    4.8996    3.1583    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    2.6773    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.8262   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    2.3774   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    1.2362   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    1.1169   -3.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3076   -0.1486   -3.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.2522   -4.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -1.4554   -4.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -2.4262   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.6743   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.1399   -1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.1557   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -1.1211    4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.0721    5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -0.3025    5.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -4.2637    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -4.4432    3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -2.8984    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -6.1776    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -6.0347   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -4.5079   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -4.5269   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -1.5031   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.1797    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.2860    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.2664    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    4.0204    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    3.5291    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    2.4259    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    2.5815   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.1967   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    1.9737   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.1285   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.6869   -5.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -2.2926   -4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -0.5832   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.6305   -5.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -2.2521   -4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -3.3195   -4.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    1.9891   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    1.5286   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.7003   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 16 31  2  0  0  0  0
 31 25  1  0  0  0  0
  9 11  2  0  0  0  0
 25 23  2  0  0  0  0
 14  3  2  0  0  0  0
 23 19  1  0  0  0  0
 12 13  1  0  0  0  0
 19 17  2  0  0  0  0
 17 16  1  0  0  0  0
  8 12  2  0  0  0  0
 31 32  1  0  0  0  0
  6  7  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  4  6  2  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 20 22  2  0  0  0  0
  6  8  1  0  0  0  0
 32 33  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  2  3  0  0  0
 12 14  1  0  0  0  0
 28 29  1  0  0  0  0
 15 16  1  0  0  0  0
 28 30  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 13 44  1  0  0  0  0
  7 40  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 24 51  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 33 61  1  0  0  0  0
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 33 63  1  0  0  0  0
 18 47  1  0  0  0  0
 27 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(OC([H])([H])[H])=C(C(O[H])=C1C(=O)C([H])([H])[H])C([H])([H])C1=C(OC([H])([H])[H])C(=C(O[H])C(C(=O)C([H])([H])[H])=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O8/c1-11(2)8-9-15-21(29)19(14(5)27)23(31)17(25(15)33-7)10-16-22(30)18(13(4)26)20(28)12(3)24(16)32-6/h8,28-31H,9-10H2,1-7H3

> <INCHI_KEY>
WVPDRBVWCPPZIR-UHFFFAOYSA-N

> <FORMULA>
C25H30O8

> <MOLECULAR_WEIGHT>
458.507

> <EXACT_MASS>
458.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.429661270433975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{[3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
6.492719450999999

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.1384056834964

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025483761826338

> <JCHEM_PKA_STRONGEST_BASIC>
-4.563559924588742

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
126.73479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{[3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
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    0.1508   -2.3795   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8556    1.8495    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8996    3.1583    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    2.6773    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.8262   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    2.3774   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    1.2362   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    1.1169   -3.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -0.1486   -3.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.2522   -4.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -1.4554   -4.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -2.4262   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.6743   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.1399   -1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.1557   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -1.1211    4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.0721    5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -0.3025    5.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -4.2637    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -4.4432    3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -2.8984    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -6.1776    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2469   -0.1797    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.2860    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.2664    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    4.0204    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    3.5291    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    2.4259    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    2.5815   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.1967   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    1.9737   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.1285   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.6869   -5.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -2.2926   -4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -0.5832   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.6305   -5.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -2.2521   -4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -3.3195   -4.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    1.9891   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    1.5286   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.7003   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 16 31  2  0
 31 25  1  0
  9 11  2  0
 25 23  2  0
 14  3  2  0
 23 19  1  0
 12 13  1  0
 19 17  2  0
 17 16  1  0
  8 12  2  0
 31 32  1  0
  6  7  1  0
 25 26  1  0
  3  4  1  0
 23 24  1  0
  4  5  1  0
 19 20  1  0
  4  6  2  0
 20 21  1  0
  3  2  1  0
 20 22  2  0
  6  8  1  0
 32 33  1  0
 14 15  1  0
 17 18  1  0
  8  9  1  0
 26 27  1  0
  2  1  1  0
 27 28  2  3
 12 14  1  0
 28 29  1  0
 15 16  1  0
 28 30  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 13 44  1  0
  7 40  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
 15 45  1  0
 15 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 26 52  1  0
 26 53  1  0
 24 51  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 18 47  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.040  -1.172   4.501  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.017  -1.110   3.453  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.761  -2.075   2.506  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.220  -3.387   2.710  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.027  -3.769   3.922  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.888  -4.359   1.758  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.311  -5.643   2.015  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.150  -4.036   0.603  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.797  -5.138  -0.343  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.407  -5.027  -1.240  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.491  -6.158  -0.342  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.802  -2.692   0.377  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.151  -2.380  -0.785  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.103  -1.686   1.320  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.738  -0.225   1.094  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.772   0.561   0.302  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.884   1.174   0.914  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.046   1.119   2.272  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.856   1.849   0.155  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.015   2.557   0.776  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.900   3.158   2.151  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.052   2.677   0.117  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.761   1.826  -1.249  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.736   2.377  -2.048  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.666   1.236  -1.897  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.636   1.117  -3.409  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.308  -0.149  -3.878  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.747  -1.252  -4.411  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.277  -1.455  -4.652  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.603  -2.426  -4.810  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.653   0.674  -1.099  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.539   0.140  -1.706  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.458   1.156  -1.887  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.021  -1.121   4.102  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.163  -2.072   5.110  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.194  -0.303   5.147  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.387  -4.264   4.658  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.846  -4.443   3.648  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.495  -2.898   4.392  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.184  -6.178   1.197  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.765  -6.035  -1.474  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.227  -4.508  -0.737  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.137  -4.527  -2.173  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.442  -1.503  -1.107  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.247  -0.180   0.614  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.554   0.286   2.047  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.714   0.266   2.616  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.571   4.020   2.216  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.888   3.529   2.337  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.194   2.426   2.907  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.518   2.582  -1.485  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.612   1.197  -3.781  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.145   1.974  -3.867  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.392  -0.129  -3.755  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.098  -1.687  -5.707  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.911  -2.293  -4.048  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.669  -0.583  -4.407  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.492  -2.631  -5.880  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.667  -2.252  -4.614  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.305  -3.320  -4.251  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.088   1.989  -2.493  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.819   1.529  -0.923  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.302   0.700  -2.413  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3   14    4    2                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   37   38   39                                             
CONECT    6    7    4    8                                                  
CONECT    7    6   40                                                       
CONECT    8   12    6    9                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9   41   42   43                                             
CONECT   11    9                                                            
CONECT   12   13    8   14                                                  
CONECT   13   12   44                                                       
CONECT   14    3   15   12                                                  
CONECT   15   14   16   45   46                                             
CONECT   16   31   17   15                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   47                                                       
CONECT   19   23   17   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   48   49   50                                             
CONECT   22   20                                                            
CONECT   23   25   19   24                                                  
CONECT   24   23   51                                                       
CONECT   25   31   23   26                                                  
CONECT   26   25   27   52   53                                             
CONECT   27   26   28   54                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   55   56   57                                             
CONECT   30   28   58   59   60                                             
CONECT   31   16   25   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   61   62   63                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   18                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   33                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

RDKit          3D

63 64  0  0  0  0  0  0  0  0999 V2000
    1.0396   -1.1717    4.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -1.1101    3.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -2.0755    2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -3.3867    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -3.7689    3.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -4.3594    1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -5.6430    2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -4.0357    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -5.1375   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -5.0268   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -6.1581   -0.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -2.6923    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -2.3795   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.6864    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -0.2254    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    0.5613    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    1.1740    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.1195    2.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    1.8495    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    2.5574    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.1583    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    2.6773    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.8262   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    2.3774   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    1.2362   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    1.1169   -3.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -0.1486   -3.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.2522   -4.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -1.4554   -4.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -2.4262   -4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.6743   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.1399   -1.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.1557   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -1.1211    4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.0721    5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -0.3025    5.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -4.2637    4.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -4.4432    3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -2.8984    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841   -6.1776    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -6.0347   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -4.5079   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -4.5269   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -1.5031   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.1797    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.2860    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.2664    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    4.0204    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    3.5291    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    2.4259    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    2.5815   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.1967   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    1.9737   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -0.1285   -3.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -1.6869   -5.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -2.2926   -4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -0.5832   -4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.6305   -5.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -2.2521   -4.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -3.3195   -4.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    1.9891   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    1.5286   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.7003   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 16 31  2  0
 31 25  1  0
  9 11  2  0
 25 23  2  0
 14  3  2  0
 23 19  1  0
 12 13  1  0
 19 17  2  0
 17 16  1  0
  8 12  2  0
 31 32  1  0
  6  7  1  0
 25 26  1  0
  3  4  1  0
 23 24  1  0
  4  5  1  0
 19 20  1  0
  4  6  2  0
 20 21  1  0
  3  2  1  0
 20 22  2  0
  6  8  1  0
 32 33  1  0
 14 15  1  0
 17 18  1  0
  8  9  1  0
 26 27  1  0
  2  1  1  0
 27 28  2  3
 12 14  1  0
 28 29  1  0
 15 16  1  0
 28 30  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 13 44  1  0
  7 40  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
 15 45  1  0
 15 46  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 26 52  1  0
 26 53  1  0
 24 51  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 18 47  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₈

Average Mass

458.5070 Da

Monoisotopic Mass

458.19407 Da

IUPAC Name

1-(3-{[3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethan-1-one

Traditional Name

1-(3-{[3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(OC([H])([H])[H])=C(C(O[H])=C1C(=O)C([H])([H])[H])C([H])([H])C1=C(OC([H])([H])[H])C(=C(O[H])C(C(=O)C([H])([H])[H])=C1O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H30O8/c1-11(2)8-9-15-21(29)19(14(5)27)23(31)17(25(15)33-7)10-16-22(30)18(13(4)26)20(28)12(3)24(16)32-6/h8,28-31H,9-10H2,1-7H3

InChI Key

WVPDRBVWCPPZIR-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Mallotus oppositifolius	JEOL database	Harinantenaina, L., et al, J. Nat. Prod. 76, 388 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Alkyl-phenylketone
Diphenylmethane
Methoxyphenol
Acetophenone
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Resorcinol
O-cresol
Phenol ether
P-cresol
Alkyl aryl ether
Toluene
Phenol
Vinylogous acid
Ketone
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.35	ALOGPS
logP	6.49	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.73 m³·mol⁻¹	ChemAxon
Polarizability	48.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

28945549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mallotojaponin B

METLIN ID

Not Available

PubChem Compound

71657974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Grayfer TD, Grellier P, Mouray E, Dodd RH, Dubois J, Cariou K: Mallotojaponins B and C: Total Synthesis, Antiparasitic Evaluation, and Preliminary SAR Studies. Org Lett. 2016 Feb 19;18(4):708-11. doi: 10.1021/acs.orglett.5b03676. Epub 2016 Feb 1. [PubMed:26828239 ]
Harinantenaina, L., et al. (2013). Harinantenaina, L., et al, J. Nat. Prod. 76, 388 (2013). J. Nat. Prod..

Showing NP-Card for mallotojaponin B (NP0043272)

MOL for NP0043272 (mallotojaponin B)

3D MOL for NP0043272 (mallotojaponin B)

3D SDF for NP0043272 (mallotojaponin B)

3D-SDF for NP0043272 (mallotojaponin B)

PDB for NP0043272 (mallotojaponin B)

3D PDB for NP0043272 (mallotojaponin B)

SMILES for NP0043272 (mallotojaponin B)

INCHI for NP0043272 (mallotojaponin B)

Structure for NP0043272 (mallotojaponin B)

3D Structure for NP0043272 (mallotojaponin B)