NP-MRD: Showing NP-Card for 3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0149190)

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Record Information

Version

2.0

Created at

2022-09-02 05:02:26 UTC

Updated at

2022-09-02 05:02:26 UTC

NP-MRD ID

NP0149190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Description

3-(3,4-Dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]Non-3-ene-2,9-dione belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione is found in Garcinia cowa, Garcinia oblongifolia and Symphonia globulifera. 3-(3,4-Dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]Non-3-ene-2,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522172D          

 49 51  0  0  0  0            999 V2000
   -4.9956   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    3.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -1.1996    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  2  0  0  0  0
  7  8  1  4  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
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 22 47  1  0  0  0  0
  6 48  1  0  0  0  0
  2 49  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
    8.3561    3.5573    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    4.1705   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    5.6465   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    3.4132   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    1.9372   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    1.5801   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    0.1213    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -0.5415    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -0.6329   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -0.2485   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -0.4806   -0.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2794    0.2547    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    0.2237    0.8425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6919    1.6476    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    1.7054    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    2.5286    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    3.3940   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    2.5735    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553    2.1450   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    2.9283   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1590    3.6697   -1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4151    3.7013   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    4.4605   -3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -0.3400   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    0.2175   -1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815   -1.7898   -0.6255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1027   -2.2877   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -1.9975   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.3357   -3.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -0.8809   -4.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268   -1.0346   -3.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -2.4418    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -3.3273    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -1.9836    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5820   -2.1393    4.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -4.2030    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -5.2058    2.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -6.5296    2.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -6.9035    3.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0865   -6.3055    6.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4547   -0.6621    2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.1341    3.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -1.8990   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -2.7348    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -2.5214   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9439    3.0458    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057    2.7751   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8157    5.9207   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2473    2.0052   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5823    3.6670    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9703   -3.4311    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -3.4195   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4466   -1.8106   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5478   -2.8171   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 49107  1  0
M  END


  Mrv1533004191522172D          

 49 51  0  0  0  0            999 V2000
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    2.9352    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5852   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0323    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -1.1996    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  2  0  0  0  0
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  8  9  1  0  0  0  0
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 36 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 22 47  1  0  0  0  0
  6 48  1  0  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCC1CC2(CC=C(C)CCC=C(C)C)C(O)=C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-45,47H,11-12,15-16,19,23-24,26H2,1-10H3

> <INCHI_KEY>
OGBLTDAGYQWRIK-UHFFFAOYSA-N

> <FORMULA>
C43H58O6

> <MOLECULAR_WEIGHT>
670.931

> <EXACT_MASS>
670.423339588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.45109961726202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
7.31

> <JCHEM_LOGP>
10.900033603666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019839777955855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3312188936624194

> <JCHEM_PKA_STRONGEST_BASIC>
-6.329947986637856

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
205.51150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -9.325  -4.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.555  -3.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.015  -3.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.245  -2.239   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.705  -2.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.935  -0.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.395  -0.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.625   0.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.085   0.428   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.504  -0.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.927  -1.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.927  -3.124   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.593  -3.894   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.740  -3.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.740  -1.584   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.074  -3.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.408  -3.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.741  -3.894   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.741  -5.434   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.408  -6.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.075  -6.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.350  -0.995   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.939   0.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.479   0.428   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.249   1.762   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.249  -0.906   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.789  -0.906   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.559  -2.239   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.789  -3.573   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.559  -4.907   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.249  -3.573   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.479  -4.907   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.479  -2.239   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.350   1.851   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.439   2.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.927   2.440   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.927   3.980   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.261   4.750   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.261   6.290   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.594   7.060   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.927   7.060   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.424   0.428   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.178   1.333   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.504   1.851   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.009   3.309   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.954   2.346   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.439  -2.084   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.705   0.428   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.325  -2.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22   42                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   11   23   47                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26                                                       
CONECT   34   23   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42   44                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   11   43                                                  
CONECT   43   42                                                            
CONECT   44   36    9   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   22                                                            
CONECT   48    6                                                            
CONECT   49    2                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₈O₆

Average Mass

670.9310 Da

Monoisotopic Mass

670.42334 Da

IUPAC Name

3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC1CC2(CC=C(C)CCC=C(C)C)C(O)=C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C

InChI Identifier

InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-45,47H,11-12,15-16,19,23-24,26H2,1-10H3

InChI Key

OGBLTDAGYQWRIK-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia cowa	LOTUS Database	35616633
Garcinia oblongifolia	LOTUS Database	35616633
Symphonia globulifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Benzoyl
Catechol
Aryl ketone
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Enol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
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	7.31	ALOGPS
logP	10.9	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.33	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	14	ChemAxon
Refractivity	205.51 m³·mol⁻¹	ChemAxon
Polarizability	77.45 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

Not Available

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

LOTUS database [Link]

Showing NP-Card for 3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0149190)

MOL for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D MOL for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D SDF for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D-SDF for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

PDB for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D PDB for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

SMILES for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

INCHI for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

Structure for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D Structure for NP0149190 (3-(3,4-dihydroxybenzoyl)-5,7-bis(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxy-8,8-dimethyl-1-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)