NP-MRD: Showing NP-Card for 4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+ (NP0024893)

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Record Information

Version

2.0

Created at

2021-06-19 17:09:19 UTC

Updated at

2021-06-29 23:49:29 UTC

NP-MRD ID

NP0024893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+

Provided By

JEOL Database JEOL Logo

Description

4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+ is found in Tithonia diversifolia. 4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+ was first documented in 2007 (Kuroda, M., et al.). Based on a literature review very few articles have been published on (3R,3abeta,8abeta)-alpha-Methylene-2-oxo-3alpha,4beta,8alpha-trihydroxy-3,8-dimethyl-6alpha-(isobutyryloxy)decahydroazulene-5alpha-acetic acid 5,4-lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119093D          

 52 54  0  0  0  0            999 V2000
    3.8540   -1.6786   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -2.0621   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -2.3898    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -2.5502    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.5260    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -2.0476    0.4793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0353   -2.8831    0.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2741   -2.9081    0.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3744   -3.4958    0.9270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9624   -3.0949    2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826   -3.2184    3.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -2.4824    2.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2609   -2.9793    3.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.0756    2.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -1.5939   -0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0803   -1.5355   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.4082   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.5096   -2.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7620   -1.2371   -1.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9906    0.1055   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1076   -3.6766   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2230   -2.4600    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6  7  1  0  0  0  0
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  3  4  2  0  0  0  0
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  8 15  1  0  0  0  0
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 12 14  1  6  0  0  0
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  7 30  1  1  0  0  0
  2  1  2  3  0  0  0
  8 31  1  6  0  0  0
  5  3  1  0  0  0  0
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  3  2  1  0  0  0  0
 15 17  1  1  0  0  0
  1 27  1  0  0  0  0
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  6 29  1  6  0  0  0
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 18 43  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
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 16 38  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
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    4.5783   -2.5502    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1620   -2.0476    0.4793 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9624   -3.0949    2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5749   -2.4824    2.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0803   -1.5355   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7482   -1.5096   -2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -1.2371   -1.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9906    0.1055   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7952    0.9370   -3.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    2.4428   -1.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6240    2.5896   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4969   -2.2188   -0.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119093D          

 52 54  0  0  0  0            999 V2000
    3.8540   -1.6786   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -2.0621   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -2.3898    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -2.5502    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.5260    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -2.0476    0.4793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0353   -2.8831    0.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2741   -2.9081    0.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3744   -3.4958    0.9270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9624   -3.0949    2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4479   -0.5638    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -2.4317   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.6984   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.3377   -2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    2.4686   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    3.5497   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.7946   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    2.5300   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    3.6241   -3.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    3.4724   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    4.5513   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -3.2495   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12  7  1  0  0  0  0
  6  7  1  0  0  0  0
 26  2  1  0  0  0  0
 20 21  1  0  0  0  0
 26 19  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 18  1  0  0  0  0
 23 25  1  0  0  0  0
  3  4  2  0  0  0  0
 21 22  2  0  0  0  0
 19 20  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 18 15  1  0  0  0  0
 12 14  1  6  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
  7 30  1  1  0  0  0
  2  1  2  3  0  0  0
  8 31  1  6  0  0  0
  5  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3  2  1  0  0  0  0
 15 17  1  1  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 26 52  1  6  0  0  0
  6 29  1  6  0  0  0
 19 44  1  6  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 23 45  1  1  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 14 37  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)C([H])([H])[C@]2([H])[C@@]1([H])[C@@]1([H])OC(=O)C(=C([H])[H])[C@]1([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O7/c1-8(2)16(21)25-11-7-18(4,23)10-6-12(20)19(5,24)14(10)15-13(11)9(3)17(22)26-15/h8,10-11,13-15,23-24H,3,6-7H2,1-2,4-5H3/t10-,11-,13-,14+,15+,18+,19+/m1/s1

> <INCHI_KEY>
DKHQGANNIBTMQA-FOTASRSTSA-N

> <FORMULA>
C19H26O7

> <MOLECULAR_WEIGHT>
366.41

> <EXACT_MASS>
366.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.431770594736065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4R,6S,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylpropanoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.8590512146666673

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.637989666373347

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.93703792248148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9438703453162205

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
90.17799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4R,6S,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-hexahydro-3aH-azuleno[4,5-b]furan-4-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.8540   -1.6786   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -2.0621   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -2.3898    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -2.5502    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.5260    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -2.0476    0.4793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0353   -2.8831    0.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2741   -2.9081    0.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3744   -3.4958    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -3.0949    2.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826   -3.2184    3.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -2.4824    2.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2609   -2.9793    3.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.0756    2.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -1.5939   -0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0803   -1.5355   -1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.4082   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.5096   -2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -1.2371   -1.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9906    0.1055   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    1.1036   -2.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.9370   -3.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    2.4428   -1.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6240    2.5896   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    3.5883   -2.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -2.2188   -0.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9182   -1.6086   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.4258   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.9947    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032   -3.9293    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -3.6766   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -4.5907    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -3.1547    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -2.4600    3.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -2.7801    4.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -4.0576    3.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.9072    3.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.6828   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.3664   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -2.4467   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.5638    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -2.4317   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.6984   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.3377   -2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    2.4686   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    3.5497   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.7946   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    2.5300   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    3.6241   -3.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    3.4724   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    4.5513   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -3.2495   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  6  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12  7  1  0
  6  7  1  0
 26  2  1  0
 20 21  1  0
 26 19  1  0
 21 23  1  0
 23 24  1  0
 19 18  1  0
 23 25  1  0
  3  4  2  0
 21 22  2  0
 19 20  1  0
  8 15  1  0
 10 11  2  0
 18 15  1  0
 12 14  1  6
  7  8  1  0
 12 13  1  0
  6  5  1  0
  7 30  1  1
  2  1  2  3
  8 31  1  6
  5  3  1  0
 15 16  1  0
  3  2  1  0
 15 17  1  1
  1 27  1  0
  1 28  1  0
 26 52  1  6
  6 29  1  6
 19 44  1  6
 18 42  1  0
 18 43  1  0
  9 32  1  0
  9 33  1  0
 23 45  1  1
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 14 37  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  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       3.854  -1.679  -1.890  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.986  -2.062  -0.946  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.433  -2.390   0.425  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.578  -2.550   0.800  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.320  -2.526   1.193  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.162  -2.048   0.479  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.035  -2.883   0.945  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.274  -2.908   0.014  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.374  -3.496   0.927  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.962  -3.095   2.314  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.683  -3.218   3.298  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.575  -2.482   2.341  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.261  -2.979   3.509  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.788  -1.076   2.445  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.606  -1.594  -0.766  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.080  -1.536  -1.203  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.371  -0.408  -0.023  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.748  -1.510  -2.060  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.762  -1.237  -1.923  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.991   0.106  -1.447  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.957   1.104  -2.374  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.795   0.937  -3.575  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.165   2.443  -1.692  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.624   2.590  -1.275  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.741   3.588  -2.607  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.497  -2.219  -0.999  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.918  -1.609  -1.675  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.541  -1.426  -2.897  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.044  -0.995   0.758  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.303  -3.929   1.025  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.108  -3.677  -0.755  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.353  -4.591   0.883  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.387  -3.155   0.718  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.223  -2.460   3.557  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.242  -2.780   4.463  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.441  -4.058   3.449  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.116  -0.907   3.352  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.259  -0.683  -1.870  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.745  -1.366  -0.350  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.385  -2.447  -1.728  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.448  -0.564   0.941  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.885  -2.432  -2.641  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.155  -0.698  -2.679  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.196  -1.338  -2.927  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.521   2.469  -0.804  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.794   3.550  -0.777  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.917   1.795  -0.581  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.292   2.530  -2.142  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.354   3.624  -3.514  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.303   3.472  -2.917  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.837   4.551  -2.094  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.296  -3.249  -1.321  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2   26    1    3                                                  
CONECT    3    4    5    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6   26    7    5   29                                             
CONECT    7   12    6    8   30                                             
CONECT    8    9   15    7   31                                             
CONECT    9    8   10   32   33                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10    7   14   13                                             
CONECT   13   12   34   35   36                                             
CONECT   14   12   37                                                       
CONECT   15    8   18   16   17                                             
CONECT   16   15   38   39   40                                             
CONECT   17   15   41                                                       
CONECT   18   19   15   42   43                                             
CONECT   19   26   18   20   44                                             
CONECT   20   21   19                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   45                                             
CONECT   24   23   46   47   48                                             
CONECT   25   23   49   50   51                                             
CONECT   26    6    2   19   52                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    3.8540   -1.6786   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(3R,3Abeta,8abeta)-a-methylene-2-oxo-3a,4b,8a-trihydroxy-3,8-dimethyl-6a-(isobutyryloxy)decahydroazulene-5a-acetate 5,4-lactone	Generator
(3R,3Abeta,8abeta)-a-methylene-2-oxo-3a,4b,8a-trihydroxy-3,8-dimethyl-6a-(isobutyryloxy)decahydroazulene-5a-acetic acid 5,4-lactone	Generator
(3R,3Abeta,8abeta)-alpha-methylene-2-oxo-3alpha,4beta,8alpha-trihydroxy-3,8-dimethyl-6alpha-(isobutyryloxy)decahydroazulene-5alpha-acetate 5,4-lactone	Generator
(3R,3Abeta,8abeta)-α-methylene-2-oxo-3α,4β,8α-trihydroxy-3,8-dimethyl-6α-(isobutyryloxy)decahydroazulene-5α-acetate 5,4-lactone	Generator
(3R,3Abeta,8abeta)-α-methylene-2-oxo-3α,4β,8α-trihydroxy-3,8-dimethyl-6α-(isobutyryloxy)decahydroazulene-5α-acetic acid 5,4-lactone	Generator

Chemical Formula

C₁₉H₂₆O₇

Average Mass

366.4100 Da

Monoisotopic Mass

366.16785 Da

IUPAC Name

(3aR,4R,6S,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylpropanoate

Traditional Name

(3aR,4R,6S,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-hexahydro-3aH-azuleno[4,5-b]furan-4-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C(=O)C([H])([H])[C@]2([H])[C@@]1([H])[C@@]1([H])OC(=O)C(=C([H])[H])[C@]1([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H26O7/c1-8(2)16(21)25-11-7-18(4,23)10-6-12(20)19(5,24)14(10)15-13(11)9(3)17(22)26-15/h8,10-11,13-15,23-24H,3,6-7H2,1-2,4-5H3/t10-,11-,13-,14+,15+,18+,19+/m1/s1

InChI Key

DKHQGANNIBTMQA-FOTASRSTSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tithonia diversifolia	JEOL database	Kuroda, M., et al, Chem. Pharm. Bull. 55, 1240 (2007)

Chemical Taxonomy

Classification

Not classified

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	0.35	ALOGPS
logP	0.86	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.18 m³·mol⁻¹	ChemAxon
Polarizability	37.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

23582985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuroda, M., et al. (2007). Kuroda, M., et al, Chem. Pharm. Bull. 55, 1240 (2007). Chem. Pharm. Bull..

Showing NP-Card for 4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+ (NP0024893)

MOL for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

3D MOL for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

3D SDF for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

3D-SDF for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

PDB for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

3D PDB for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

SMILES for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

INCHI for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

Structure for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)

3D Structure for NP0024893 (4beta,10beta-dihydroxy-3-oxo-8beta-isobutyroyloxyguaia-11(13)-en-6,12-oli+)