NP-MRD: Showing NP-Card for 3-O-methylmangostenone D (NP0040844)

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Record Information

Version

2.0

Created at

2021-06-20 22:54:00 UTC

Updated at

2021-06-30 00:14:59 UTC

NP-MRD ID

NP0040844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-methylmangostenone D

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3421659 belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 3-O-methylmangostenone D is found in Cratoxylum cochinchinense. 3-O-methylmangostenone D was first documented in 2011 (Nguyen, H. D., et al.). Based on a literature review very few articles have been published on CHEMBL3421659.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100543D          

 56 59  0  0  0  0            999 V2000
    4.9383    1.4333    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    1.8010    1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7148   -3.0281    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4465   -5.1067    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100543D          

 56 59  0  0  0  0            999 V2000
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    1.2511   -4.5456    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -6.7487    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.5998   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    2.9097   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    3.1085   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    3.8752   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    4.5493    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    5.1920    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    6.2541    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    6.9691    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    5.7246    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    5.9333    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -3.1889   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -2.1232   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -3.9149   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -3.7686   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -5.9635   -3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -5.5469   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -7.1211   -2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476   -6.3218   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -6.0723   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -7.4374   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 17 18  1  0  0  0  0
 16 14  1  0  0  0  0
  3  2  1  0  0  0  0
  3 19  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  2  0  0  0  0
 19 17  2  0  0  0  0
 17 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16  5  2  0  0  0  0
  7 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 13 12  1  0  0  0  0
 27 28  1  6  0  0  0
  7  6  1  0  0  0  0
 27 29  1  0  0  0  0
 11  9  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  0  0  0  0
  9  8  2  0  0  0  0
 21 22  2  3  0  0  0
  8  7  1  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
 22 24  1  0  0  0  0
 14 15  2  0  0  0  0
  9 10  1  0  0  0  0
  4 34  1  0  0  0  0
  8 35  1  0  0  0  0
 18 37  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 10 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C([H])=C(OC([H])([H])[H])C(=C3O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2=C1OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O6/c1-12(2)6-7-13-16(28-5)11-18-20(21(13)26)22(27)19-14-8-9-24(3,4)30-23(14)15(25)10-17(19)29-18/h6,10-11,25-26H,7-9H2,1-5H3

> <INCHI_KEY>
LERNWSHUQATAEP-UHFFFAOYSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.466

> <EXACT_MASS>
410.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.592132881812816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,12-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.597342909333332

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.422414924438105

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.758467490641156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7088948891645637

> <JCHEM_POLAR_SURFACE_AREA>
85.22

> <JCHEM_REFRACTIVITY>
114.91490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,10-dioxatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.9383    1.4333    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    1.8010    1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.0018    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -0.2672    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -1.0255    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.2553    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.0281    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -4.2533    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -5.1067    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -6.3122    1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -4.7588    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -3.5134   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -2.6584   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.3587   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.9553   -1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.5260   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.7396   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.2651   -1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.5150   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    2.8964   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    3.9633   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    4.9780    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    5.2492    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    5.9528    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -3.1431   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -4.0621   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -5.5259   -1.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2320   -6.0626   -2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -6.3854   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -5.7112   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    1.3276    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    2.2380    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    0.5195    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.6968    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -4.5456    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -6.7487    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.5998   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    2.9097   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    3.1085   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    3.8752   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    4.5493    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    5.1920    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    6.2541    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    6.9691    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    5.7246    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    5.9333    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -3.1889   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -2.1232   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -3.9149   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -3.7686   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -5.9635   -3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -5.5469   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -7.1211   -2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476   -6.3218   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -6.0723   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -7.4374   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 17 18  1  0
 16 14  1  0
  3  2  1  0
  3 19  1  0
  2  1  1  0
 11 12  2  0
 19 17  2  0
 17 16  1  0
 13 14  1  0
 16  5  2  0
  7 13  2  0
 11 30  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 13 12  1  0
 27 28  1  6
  7  6  1  0
 27 29  1  0
 11  9  1  0
 19 20  1  0
  5  4  1  0
 20 21  1  0
  9  8  2  0
 21 22  2  3
  8  7  1  0
 22 23  1  0
  6  5  1  0
 22 24  1  0
 14 15  2  0
  9 10  1  0
  4 34  1  0
  8 35  1  0
 18 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 10 36  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       4.938   1.433   2.330  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.309   1.801   1.109  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.295   1.002   0.650  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.006  -0.267   1.164  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.957  -1.026   0.638  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.759  -2.255   1.209  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.715  -3.028   0.764  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.571  -4.253   1.412  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.447  -5.107   1.022  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.561  -6.312   1.657  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.337  -4.759   0.003  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.235  -3.513  -0.633  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.168  -2.658  -0.262  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.095  -1.359  -0.923  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.548  -0.955  -1.887  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.192  -0.526  -0.406  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.479   0.740  -0.937  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.743   1.265  -1.971  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.535   1.515  -0.422  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.817   2.896  -0.984  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.985   3.963  -0.319  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.392   4.978   0.470  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.814   5.249   0.873  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.393   5.953   1.036  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.239  -3.143  -1.691  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.452  -4.062  -1.662  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.037  -5.526  -1.497  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.232  -6.063  -2.690  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.300  -6.385  -1.337  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.281  -5.711  -0.288  0.00  0.00           O+0
HETATM   31  H   UNK     0       4.208   1.328   3.139  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.627   2.238   2.606  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.528   0.520   2.206  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.586  -0.697   1.974  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.251  -4.546   2.207  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.332  -6.749   1.242  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.068   0.600  -2.236  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.599   2.910  -2.059  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.889   3.108  -0.936  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.920   3.875  -0.540  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.533   4.549   0.444  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.912   5.192   1.962  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.109   6.254   0.553  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.622   6.969   0.699  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.367   5.725   0.729  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.423   5.933   2.131  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.759  -3.189  -2.675  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.605  -2.123  -1.530  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.054  -3.915  -2.567  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.080  -3.769  -0.809  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.791  -5.963  -3.626  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.274  -5.547  -2.807  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.986  -7.121  -2.544  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.948  -6.322  -2.218  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.877  -6.072  -0.459  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.039  -7.437  -1.173  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   19                                                  
CONECT    4    3    5   34                                                  
CONECT    5   16    4    6                                                  
CONECT    6    7    5                                                       
CONECT    7   13    6    8                                                  
CONECT    8    9    7   35                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   36                                                       
CONECT   11   12   30    9                                                  
CONECT   12   11   25   13                                                  
CONECT   13   14    7   12                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17    5                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17   37                                                       
CONECT   19    3   17   20                                                  
CONECT   20   19   21   38   39                                             
CONECT   21   20   22   40                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   41   42   43                                             
CONECT   24   22   44   45   46                                             
CONECT   25   12   26   47   48                                             
CONECT   26   25   27   49   50                                             
CONECT   27   26   30   28   29                                             
CONECT   28   27   51   52   53                                             
CONECT   29   27   54   55   56                                             
CONECT   30   11   27                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   18                                                            
CONECT   38   20                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   23                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
    4.9383    1.4333    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    1.8010    1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.0018    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -0.2672    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -1.0255    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.2553    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.0281    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -4.2533    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -5.1067    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -6.3122    1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -4.7588    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -3.5134   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -2.6584   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.3587   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -0.9553   -1.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.5260   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.7396   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    1.2651   -1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.5150   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    2.8964   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    3.9633   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    4.9780    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    5.2492    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    5.9528    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -3.1431   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -4.0621   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -5.5259   -1.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2320   -6.0626   -2.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -6.3854   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -5.7112   -0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    1.3276    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    2.2380    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    0.5195    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.6968    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -4.5456    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -6.7487    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.5998   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    2.9097   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    3.1085   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    3.8752   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    4.5493    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    5.1920    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    6.2541    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    6.9691    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    5.7246    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    5.9333    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -3.1889   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -2.1232   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536   -3.9149   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -3.7686   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -5.9635   -3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -5.5469   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -7.1211   -2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476   -6.3218   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -6.0723   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -7.4374   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 17 18  1  0
 16 14  1  0
  3  2  1  0
  3 19  1  0
  2  1  1  0
 11 12  2  0
 19 17  2  0
 17 16  1  0
 13 14  1  0
 16  5  2  0
  7 13  2  0
 11 30  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 30  1  0
 13 12  1  0
 27 28  1  6
  7  6  1  0
 27 29  1  0
 11  9  1  0
 19 20  1  0
  5  4  1  0
 20 21  1  0
  9  8  2  0
 21 22  2  3
  8  7  1  0
 22 23  1  0
  6  5  1  0
 22 24  1  0
 14 15  2  0
  9 10  1  0
  4 34  1  0
  8 35  1  0
 18 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 10 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₆

Average Mass

410.4660 Da

Monoisotopic Mass

410.17294 Da

IUPAC Name

6,12-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

Traditional Name

6,12-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,10-dioxatetraphen-5-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C([H])=C(OC([H])([H])[H])C(=C3O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2=C1OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C24H26O6/c1-12(2)6-7-13-16(28-5)11-18-20(21(13)26)22(27)19-14-8-9-24(3,4)30-23(14)15(25)10-17(19)29-18/h6,10-11,25-26H,7-9H2,1-5H3

InChI Key

LERNWSHUQATAEP-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
Cratoxylum cochinchinense	JEOL database	Nguyen, H. D., et al, Phyto. Lett. 4, 48(2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Pyranoxanthone
2,2-dimethyl-1-benzopyran
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	4.56	ALOGPS
logP	5.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	114.91 m³·mol⁻¹	ChemAxon
Polarizability	45.59 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

58964754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118735083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nguyen, H. D., et al. (2011). Nguyen, H. D., et al, Phyto. Lett. 4, 48(2011). Phyto. Lett..

Showing NP-Card for 3-O-methylmangostenone D (NP0040844)

MOL for NP0040844 (3-O-methylmangostenone D)

3D MOL for NP0040844 (3-O-methylmangostenone D)

3D SDF for NP0040844 (3-O-methylmangostenone D)

3D-SDF for NP0040844 (3-O-methylmangostenone D)

PDB for NP0040844 (3-O-methylmangostenone D)

3D PDB for NP0040844 (3-O-methylmangostenone D)

SMILES for NP0040844 (3-O-methylmangostenone D)

INCHI for NP0040844 (3-O-methylmangostenone D)

Structure for NP0040844 (3-O-methylmangostenone D)

3D Structure for NP0040844 (3-O-methylmangostenone D)