NP-MRD: Showing NP-Card for Oliganthic acid C (NP0084290)

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Record Information

Version

2.0

Created at

2022-04-29 05:04:10 UTC

Updated at

2022-04-29 05:04:10 UTC

NP-MRD ID

NP0084290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oliganthic acid C

Description

CHEMBL3971406 belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Oliganthic acid C is found in Garcinia oligantha. Based on a literature review very few articles have been published on CHEMBL3971406.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207042D          

 34 37  0  0  0  0            999 V2000
    2.3347   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  7 22  2  0  0  0  0
  6 23  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
  2 34  1  0  0  0  0
M  END

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.4292    0.9215   -2.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    1.2030   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.5450   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    0.2958   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    0.6188    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.2256    1.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4103    0.1503    3.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    1.0921    3.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.5447    3.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -1.6571    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -2.4334    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -3.3416   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -3.5539    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -4.1049   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.2161    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -3.0570   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.9592    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.7773    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    0.3135    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.4606    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.6275    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    2.6054    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    2.4451    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    3.3949    2.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    1.2943    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    1.1259    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    2.0205    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -0.0567    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    1.8200    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    0.9030   -0.7248 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1776    1.5576   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    0.5515    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -0.3212   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -0.5494   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    0.5289   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.8461   -3.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    0.1676   -3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    3.0962   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    3.1848   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    2.4862   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -0.6902   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    0.6249    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    1.6808    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.1862    4.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.7085    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -2.1737    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -2.7222   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -4.4814   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672   -3.6765    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -4.8581   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -3.4741   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -4.6334   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    3.5394    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    4.2384    2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    1.0358   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    2.6034   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    1.5300   -2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -0.0358    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4429    1.4877    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6064   -0.0242   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   -1.0704   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -1.4634   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  6  5  1  6
  6 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 28  2  0
 28 26  1  0
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 26 25  1  0
 25 23  2  0
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 22 21  2  0
 21 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 30 33  1  0
 33 34  2  0
 34 20  1  0
 20 19  2  0
 19 18  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
 28  6  1  0
 19 25  1  0
 18 17  1  0
 20 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 24 54  1  0
 22 53  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
  9 44  1  0
M  END


  Mrv1652304292207042D          

 34 37  0  0  0  0            999 V2000
    2.3347   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  7 22  2  0  0  0  0
  6 23  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1(CC(=C(C)C)C(=O)C2=C1C(=O)C1=C(O)C=C3OC(C)(C)C=CC3=C1O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O7/c1-13(2)7-10-27(25(31)32)12-16(14(3)4)21(29)24-20(27)22(30)19-17(28)11-18-15(23(19)33-24)8-9-26(5,6)34-18/h7-9,11,28H,10,12H2,1-6H3,(H,31,32)

> <INCHI_KEY>
LDQJZNFZMIHMEW-UHFFFAOYSA-N

> <FORMULA>
C27H28O7

> <MOLECULAR_WEIGHT>
464.514

> <EXACT_MASS>
464.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.92157519521465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-6,10-dioxo-7-(propan-2-ylidene)-2,6,7,8,9,10-hexahydro-1,5-dioxatetraphene-9-carboxylic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
5.581359436

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.549828211599829

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.628294559257223

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834450647638337

> <JCHEM_POLAR_SURFACE_AREA>
110.12999999999998

> <JCHEM_REFRACTIVITY>
129.9765

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-6,10-dioxo-7-(propan-2-ylidene)-8H-1,5-dioxatetraphene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       4.358  -3.887   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.854  -2.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.366   1.352   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.216  -1.476   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.192  -3.016   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.562  -0.727   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.346  -2.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.317  -3.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.768  -4.758   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.247  -5.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.739  -5.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.407   3.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.919   2.807   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.903   4.553   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.383   3.680   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.879  -3.013   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.326  -0.394   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.524   0.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.150   2.256   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.342  -2.140   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14   23                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    7                                                            
CONECT   23    6   10   24                                                  
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
CONECT   26    4   27   33                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   26                                                       
CONECT   34   27    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈O₇

Average Mass

464.5140 Da

Monoisotopic Mass

464.18350 Da

IUPAC Name

11-hydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-6,10-dioxo-7-(propan-2-ylidene)-2,6,7,8,9,10-hexahydro-1,5-dioxatetraphene-9-carboxylic acid

Traditional Name

11-hydroxy-2,2-dimethyl-9-(3-methylbut-2-en-1-yl)-6,10-dioxo-7-(propan-2-ylidene)-8H-1,5-dioxatetraphene-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1(CC(=C(C)C)C(=O)C2=C1C(=O)C1=C(O)C=C3OC(C)(C)C=CC3=C1O2)C(O)=O

InChI Identifier

InChI=1S/C27H28O7/c1-13(2)7-10-27(25(31)32)12-16(14(3)4)21(29)24-20(27)22(30)19-17(28)11-18-15(23(19)33-24)8-9-26(5,6)34-18/h7-9,11,28H,10,12H2,1-6H3,(H,31,32)

InChI Key

LDQJZNFZMIHMEW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Garcinia oligantha	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aryl ketone
Medium-chain fatty acid
Quinomethane
O-quinomethane
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.33	ALOGPS
logP	5.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	129.98 m³·mol⁻¹	ChemAxon
Polarizability	49.92 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

C00053599

Chemspider ID

76734476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134153896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Oliganthic acid C (NP0084290)

MOL for NP0084290 (Oliganthic acid C)

3D MOL for NP0084290 (Oliganthic acid C)

3D SDF for NP0084290 (Oliganthic acid C)

3D-SDF for NP0084290 (Oliganthic acid C)

PDB for NP0084290 (Oliganthic acid C)

3D PDB for NP0084290 (Oliganthic acid C)

SMILES for NP0084290 (Oliganthic acid C)

INCHI for NP0084290 (Oliganthic acid C)

Structure for NP0084290 (Oliganthic acid C)

3D Structure for NP0084290 (Oliganthic acid C)