NP-MRD: Showing NP-Card for Aristophenone A (NP0025807)

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Record Information

Version

1.0

Created at

2021-06-19 17:49:53 UTC

Updated at

2021-06-29 23:50:58 UTC

NP-MRD ID

NP0025807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aristophenone A

Provided By

JEOL Database JEOL Logo

Description

Aristophenone A is found in Garcinia aristata, Garcinia multiflora and Garcinia xanthochymus . It was first documented in 2001 (Cuesta-Rubio, O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119493D          

 81 83  0  0  0  0            999 V2000
   -4.5108    1.4163    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.4021    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187    0.3222    3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.3382    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -1.4016    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6217   -0.8424    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7094   -0.2924   -1.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6122    0.2675   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4802    0.5526   -3.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7306    1.3452   -3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.8988   -4.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -0.5297   -4.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1814    0.0776   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 32  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -4.5108    1.4163    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.4021    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8340   -1.8102    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9341    3.8554    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    4.6566    4.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.9079    3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3906   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -2.8304    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -1.3290    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -2.8141    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -3.6504   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -3.9360   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -3.0561   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 32  1  0
  6  7  1  0
 32 30  2  0
 24 35  2  0
 30 29  1  0
 22 23  2  0
 29 28  2  0
 28 27  1  0
 35  8  1  0
 32 33  1  0
 16 17  1  6
 30 31  1  0
  8 14  1  0
 25 26  2  0
 17 18  1  0
 35 36  1  0
 14 16  1  0
  6  5  1  0
 18 19  2  3
  8  9  1  6
  9 10  1  0
 19 20  1  0
 10 11  2  3
  8  7  1  0
 11 12  1  0
 19 21  1  0
 11 13  1  0
 22 24  1  0
  5  4  1  0
 24 25  1  0
  4  2  2  3
 16 37  1  0
  2  1  1  0
 25 27  1  0
  2  3  1  0
 22 16  1  0
 37 38  1  1
 27 34  2  0
 37 39  1  0
 37  6  1  0
 14 15  2  0
  7 50  1  0
  7 51  1  0
  6 49  1  1
 17 61  1  0
 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 34 74  1  0
 29 71  1  0
 28 70  1  0
 33 73  1  0
 31 72  1  0
 36 75  1  0
  5 47  1  0
  5 48  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
  4 46  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  3 45  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END


  Mrv1652306192119493D          

 81 83  0  0  0  0            999 V2000
   -4.5108    1.4163    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.4021    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187    0.3222    3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.3382    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -1.4016    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6217   -0.8424    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7094   -0.2924   -1.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6122    0.2675   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4802    0.5526   -3.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7306    1.3452   -3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.8988   -4.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -0.5297   -4.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.8555   -4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -0.8278   -1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -1.4013   -2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.2057   -0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1667   -2.1638   -0.1129 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4830   -1.5979   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.3565    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -1.5409    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -0.8836   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.0573    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -0.0079    1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    1.3960    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    2.6635    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    3.6394    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    2.7873    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    2.2880    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.4815    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    3.1712    2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    3.3555    3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    3.6812    3.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    4.3611    4.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    3.5029    2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    1.4729   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    2.6906   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.8610    0.3742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7037   -2.2222    1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -3.1924   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    2.4185    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    1.4450    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    1.1795    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -0.3517    3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -0.0263    3.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    1.3115    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.1842   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -1.9178    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -2.1572   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.0107    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0974   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.4974   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.3902   -3.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    1.0931   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.4108   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.8572   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.6217   -5.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -1.2292   -4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    2.8873   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.8410   -5.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    1.5705   -4.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -3.0512   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -2.5462    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -1.4452   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -2.3295    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.6144    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.8102    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    0.0776   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109   -0.7525   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -1.6104   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    1.7616   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    2.1011    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341    3.8554    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    4.6566    4.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.9079    3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3906   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -2.8304    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -1.3290    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -2.8141    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -3.6504   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -3.9360   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -3.0561   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 32  1  0  0  0  0
  6  7  1  0  0  0  0
 32 30  2  0  0  0  0
 24 35  2  0  0  0  0
 30 29  1  0  0  0  0
 22 23  2  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
 35  8  1  0  0  0  0
 32 33  1  0  0  0  0
 16 17  1  6  0  0  0
 30 31  1  0  0  0  0
  8 14  1  0  0  0  0
 25 26  2  0  0  0  0
 17 18  1  0  0  0  0
 35 36  1  0  0  0  0
 14 16  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  2  3  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  2  3  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
 19 21  1  0  0  0  0
 11 13  1  0  0  0  0
 22 24  1  0  0  0  0
  5  4  1  0  0  0  0
 24 25  1  0  0  0  0
  4  2  2  3  0  0  0
 16 37  1  0  0  0  0
  2  1  1  0  0  0  0
 25 27  1  0  0  0  0
  2  3  1  0  0  0  0
 22 16  1  0  0  0  0
 37 38  1  1  0  0  0
 27 34  2  0  0  0  0
 37 39  1  0  0  0  0
 37  6  1  0  0  0  0
 14 15  2  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  6 49  1  1  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 34 74  1  0  0  0  0
 29 71  1  0  0  0  0
 28 70  1  0  0  0  0
 33 73  1  0  0  0  0
 31 72  1  0  0  0  0
 36 75  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
  4 46  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C(O[H])[C@]2(C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O6/c1-19(2)9-11-23-18-32(15-13-20(3)4)28(37)26(27(36)22-10-12-24(34)25(35)17-22)29(38)33(30(32)39,31(23,7)8)16-14-21(5)6/h9-10,12-14,17,23,34-35,37H,11,15-16,18H2,1-8H3/t23-,32+,33-/m1/s1

> <INCHI_KEY>
ZWAKZDYMQXZEGP-UMJMCJBLSA-N

> <FORMULA>
C33H42O6

> <MOLECULAR_WEIGHT>
534.693

> <EXACT_MASS>
534.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.83096138501362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
7.580605053666668

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019842742548176

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3703524650282817

> <JCHEM_PKA_STRONGEST_BASIC>
-6.329947986637781

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
157.9063

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -4.5108    1.4163    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.4021    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187    0.3222    3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.3382    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -1.4016    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -0.8424    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7094   -0.2924   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.2675   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4802    0.5526   -3.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    1.3452   -3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.8988   -4.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -0.5297   -4.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.8555   -4.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -0.8278   -1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -1.4013   -2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.2057   -0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1667   -2.1638   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -1.5979   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.3565    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -1.5409    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -0.8836   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.0573    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -0.0079    1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    1.3960    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    2.6635    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    3.6394    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777    2.7873    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    2.2880    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.4815    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    3.1712    2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    3.3555    3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    3.6812    3.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    4.3611    4.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    3.5029    2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    1.4729   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    2.6906   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.8610    0.3742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7037   -2.2222    1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -3.1924   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    2.4185    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    1.4450    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    1.1795    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -0.3517    3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -0.0263    3.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    1.3115    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9493   -1.9178    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -2.1572   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.0107    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0974   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702    0.4974   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.3902   -3.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    1.0931   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.4108   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.8572   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.6217   -5.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -1.2292   -4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    2.8873   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.8410   -5.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    1.5705   -4.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -3.0512   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -2.5462    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -1.4452   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -2.3295    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.6144    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.8102    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    0.0776   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109   -0.7525   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   -1.6104   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    1.7616   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    2.1011    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341    3.8554    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    4.6566    4.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.9079    3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3906   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -2.8304    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -1.3290    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -2.8141    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -3.6504   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -3.9360   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -3.0561   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 32  1  0
  6  7  1  0
 32 30  2  0
 24 35  2  0
 30 29  1  0
 22 23  2  0
 29 28  2  0
 28 27  1  0
 35  8  1  0
 32 33  1  0
 16 17  1  6
 30 31  1  0
  8 14  1  0
 25 26  2  0
 17 18  1  0
 35 36  1  0
 14 16  1  0
  6  5  1  0
 18 19  2  3
  8  9  1  6
  9 10  1  0
 19 20  1  0
 10 11  2  3
  8  7  1  0
 11 12  1  0
 19 21  1  0
 11 13  1  0
 22 24  1  0
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 24 25  1  0
  4  2  2  3
 16 37  1  0
  2  1  1  0
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  2  3  1  0
 22 16  1  0
 37 38  1  1
 27 34  2  0
 37 39  1  0
 37  6  1  0
 14 15  2  0
  7 50  1  0
  7 51  1  0
  6 49  1  1
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 28 70  1  0
 33 73  1  0
 31 72  1  0
 36 75  1  0
  5 47  1  0
  5 48  1  0
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 12 55  1  0
 12 56  1  0
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 13 60  1  0
  4 46  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  3 45  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.511   1.416   1.706  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.400   0.402   1.779  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.719   0.322   3.117  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.072  -0.338   0.702  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.007  -1.402   0.623  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.622  -0.842   0.194  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.709  -0.292  -1.255  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.612   0.268  -1.825  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.480   0.553  -3.360  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.731   1.345  -3.800  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.829   0.899  -4.443  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.094  -0.530  -4.830  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.927   1.855  -4.830  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.659  -0.828  -1.635  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.199  -1.401  -2.581  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.936  -1.206  -0.182  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.167  -2.164  -0.113  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.483  -1.598  -0.607  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.605  -1.357   0.100  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.761  -1.541   1.585  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.856  -0.884  -0.595  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.273   0.057   0.623  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.753  -0.008   1.755  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.915   1.396   0.066  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.285   2.664   0.766  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.533   3.639   0.732  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.578   2.787   1.475  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.767   2.288   0.924  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.977   2.482   1.595  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.985   3.171   2.799  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.171   3.356   3.450  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.808   3.681   3.340  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.895   4.361   4.524  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.599   3.503   2.682  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.110   1.473  -1.020  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.623   2.691  -1.483  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.582  -1.861   0.374  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.704  -2.222   1.880  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.278  -3.192  -0.365  0.00  0.00           C+0
HETATM   40  H   UNK     0      -4.124   2.418   1.918  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.983   1.445   0.718  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.288   1.180   2.439  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.859  -0.352   3.125  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.424  -0.026   3.878  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.353   1.312   3.412  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.627  -0.184  -0.224  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.949  -1.918   1.584  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.349  -2.157  -0.095  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.423   0.011   0.857  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.072  -1.097  -1.908  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.470   0.497  -1.287  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.504  -0.390  -3.917  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.373   1.093  -3.704  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.667   2.411  -3.579  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.055  -0.857  -4.418  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.138  -0.622  -5.920  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.338  -1.229  -4.467  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.703   2.887  -4.539  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.077   1.841  -5.914  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.866   1.571  -4.344  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.981  -3.051  -0.731  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.292  -2.546   0.902  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.525  -1.445  -1.687  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.493  -2.329   1.789  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.120  -0.614   2.045  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.834  -1.810   2.094  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.181   0.078  -0.187  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.711  -0.753  -1.673  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.663  -1.610  -0.455  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.774   1.762  -0.026  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.906   2.101   1.184  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.934   3.855   4.257  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.002   4.657   4.773  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.675   3.908   3.085  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.771   3.391  -0.805  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.141  -2.830   2.221  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.728  -1.329   2.512  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.597  -2.814   2.094  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.650  -3.650  -0.007  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.062  -3.936  -0.192  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.178  -3.056  -1.445  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   43   44   45                                             
CONECT    4    5    2   46                                                  
CONECT    5    6    4   47   48                                             
CONECT    6    7    5   37   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8   35   14    9    7                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   54                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   55   56   57                                             
CONECT   13   11   58   59   60                                             
CONECT   14    8   16   15                                                  
CONECT   15   14                                                            
CONECT   16   17   14   37   22                                             
CONECT   17   16   18   61   62                                             
CONECT   18   17   19   63                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   64   65   66                                             
CONECT   21   19   67   68   69                                             
CONECT   22   23   24   16                                                  
CONECT   23   22                                                            
CONECT   24   35   22   25                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25                                                            
CONECT   27   28   25   34                                                  
CONECT   28   29   27   70                                                  
CONECT   29   30   28   71                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30   72                                                       
CONECT   32   34   30   33                                                  
CONECT   33   32   73                                                       
CONECT   34   32   27   74                                                  
CONECT   35   24    8   36                                                  
CONECT   36   35   75                                                       
CONECT   37   16   38   39    6                                             
CONECT   38   37   76   77   78                                             
CONECT   39   37   79   80   81                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
   -4.5108    1.4163    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    0.4021    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187    0.3222    3.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -0.3382    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -1.4016    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -0.8424    0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7094   -0.2924   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.2675   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4802    0.5526   -3.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    1.3452   -3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.8988   -4.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1379   -0.6217   -5.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -1.2292   -4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    2.8873   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.8410   -5.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4928   -2.3295    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0020    4.6566    4.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₆

Average Mass

534.6930 Da

Monoisotopic Mass

534.29814 Da

IUPAC Name

(1S,5S,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

(1S,5S,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C(O[H])[C@]2(C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O6/c1-19(2)9-11-23-18-32(15-13-20(3)4)28(37)26(27(36)22-10-12-24(34)25(35)17-22)29(38)33(30(32)39,31(23,7)8)16-14-21(5)6/h9-10,12-14,17,23,34-35,37H,11,15-16,18H2,1-8H3/t23-,32+,33-/m1/s1

InChI Key

ZWAKZDYMQXZEGP-UMJMCJBLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia aristata	JEOL database	Cuesta-Rubio, O., et al, J. Nat. Prod. 64, 973 (2001)
Garcinia multiflora	LOTUS Database	35616633
Garcinia xanthochymus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Benzoyl
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Enol
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.31	ALOGPS
logP	7.58	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.91 m³·mol⁻¹	ChemAxon
Polarizability	59.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24716970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cuesta-Rubio, O., et al. (2001). Cuesta-Rubio, O., et al, J. Nat. Prod. 64, 973 (2001). J. Nat. Prod..

Showing NP-Card for Aristophenone A (NP0025807)

MOL for NP0025807 (Aristophenone A)

3D MOL for NP0025807 (Aristophenone A)

3D SDF for NP0025807 (Aristophenone A)

3D-SDF for NP0025807 (Aristophenone A)

PDB for NP0025807 (Aristophenone A)

3D PDB for NP0025807 (Aristophenone A)

SMILES for NP0025807 (Aristophenone A)

INCHI for NP0025807 (Aristophenone A)

Structure for NP0025807 (Aristophenone A)

3D Structure for NP0025807 (Aristophenone A)