NP-MRD: Showing NP-Card for 1-O-methyl-8-methoxy-8,8a-dihydrobractatin (NP0029116)

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Record Information

Version

2.0

Created at

2021-06-19 20:49:01 UTC

Updated at

2021-06-29 23:56:17 UTC

NP-MRD ID

NP0029116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-methyl-8-methoxy-8,8a-dihydrobractatin

Provided By

JEOL Database JEOL Logo

Description

1-O-methyl-8-methoxy-8,8a-dihydrobractatin is found in Garcinia bracteata. 1-O-methyl-8-methoxy-8,8a-dihydrobractatin was first documented in 2000 (Thoison, O., et al.). Based on a literature review very few articles have been published on CHEMBL525581.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122493D          

 75 79  0  0  0  0            999 V2000
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   -1.8203    3.5438   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8103    0.9965   -1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.0086   -2.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
 36 37  2  0
 33 34  1  0
 11 12  1  0
  9 10  2  0
 10 13  1  0
  3  2  1  1
  2  1  2  3
 14  6  1  0
  3  4  1  0
  6  7  2  0
  3  5  1  0
  6  3  1  0
 25 16  1  0
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 34 72  1  0
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 35 74  1  0
 35 75  1  0
  9 48  1  0
 20 53  1  6
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  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
M  END


  Mrv1652306192122493D          

 75 79  0  0  0  0            999 V2000
   -2.8556    3.6224   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    3.5438   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    2.4064   -2.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0753    2.4348   -2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    2.8225   -3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.9965   -1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.0086   -2.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    0.2298   -3.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.2349   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -1.5490   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -2.7008   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -3.8724   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.6100   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.6347   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    1.5233    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6000    0.0579    3.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7515    0.1704    4.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.6174    5.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    1.0888    4.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0428    2.4954    3.6443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0088    2.7046    2.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3753    3.2758    1.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2354    4.1046    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    4.1310    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    2.1277    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.9302    1.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0553   -0.2729    0.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9772   -0.2326   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -1.2425   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -1.0146   -2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.6572   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.7361    3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    0.3376    3.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    4.4846    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2056    3.4238   -3.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7796   -0.3216    6.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5497   -0.4560    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    1.0328    5.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    3.2569    4.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.6127    3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    3.3676    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    3.5030   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    4.4881    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    4.9558    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    4.9805    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    4.5243    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    3.5433    3.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -1.1940    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.3082    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.7397   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -1.6895   -3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.2022   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.0088   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -2.9357   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -3.3432   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -2.8253    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
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 33 35  1  0  0  0  0
  7  8  1  0  0  0  0
 32 31  1  0  0  0  0
 18 19  2  0  0  0  0
 32 33  2  3  0  0  0
 16 30  1  0  0  0  0
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 23 36  1  0  0  0  0
 30 31  1  6  0  0  0
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 16 15  1  6  0  0  0
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 16 17  1  0  0  0  0
 36 37  2  0  0  0  0
 33 34  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
  3  2  1  1  0  0  0
  2  1  2  3  0  0  0
 14  6  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  2  0  0  0  0
  3  5  1  0  0  0  0
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 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C(OC([H])([H])[H])=C1[H])C(=O)[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C(=O)[C@@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C3([H])[H])[C@]14O2)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O7/c1-10-27(4,5)21-17(31)14-18(34-8)20-23(32)22-24(35-9)16-13-19-28(6,7)37-29(26(16)33,12-11-15(2)3)30(19,22)36-25(20)21/h10-11,14,16,19,22,24,31H,1,12-13H2,2-9H3/t16-,19-,22-,24+,29-,30-/m0/s1

> <INCHI_KEY>
CYCOTPYFFAELQE-LPWNCNQKSA-N

> <FORMULA>
C30H38O7

> <MOLECULAR_WEIGHT>
510.627

> <EXACT_MASS>
510.261753564

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.624026309217996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,11S,12R,13S,15R)-6-hydroxy-8,12-dimethoxy-17,17-dimethyl-15-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7-triene-10,14-dione

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.821007023000002

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.290697911010268

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.571249920450031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8276549388716696

> <JCHEM_POLAR_SURFACE_AREA>
91.28999999999999

> <JCHEM_REFRACTIVITY>
140.09360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,11S,12R,13S,15R)-6-hydroxy-8,12-dimethoxy-17,17-dimethyl-15-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7-triene-10,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -2.8556    3.6224   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    3.5438   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3914    2.8225   -3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.9965   -1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.0086   -2.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    0.2298   -3.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.2349   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -1.5490   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4548    1.0888    4.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7042    0.3376    3.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1307    2.2472   -4.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    3.8738   -3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.5392   -4.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -1.9394   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -3.9209   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -4.7393   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -3.9325   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.8264    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -0.9535    3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.3216    6.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.6796    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -0.4560    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    1.0328    5.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    3.2569    4.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.6127    3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    3.3676    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    3.5030   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    4.4881    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    4.9558    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    4.9805    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    4.5243    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    3.5433    3.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -1.1940    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.3082    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.7397   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -1.6895   -3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.2022   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.0088   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -2.9357   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -3.3432   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -2.8253    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 14 13  2  0
 10 11  1  0
 33 35  1  0
  7  8  1  0
 32 31  1  0
 18 19  2  0
 32 33  2  3
 16 30  1  0
  7  9  1  0
 23 36  1  0
 30 31  1  6
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 30 29  1  0
 13 18  1  0
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 18 17  1  0
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 16 17  1  0
 36 37  2  0
 33 34  1  0
 11 12  1  0
  9 10  2  0
 10 13  1  0
  3  2  1  1
  2  1  2  3
 14  6  1  0
  3  4  1  0
  6  7  2  0
  3  5  1  0
  6  3  1  0
 25 16  1  0
 17 52  1  1
 17 20  1  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
 30 36  1  0
 32 69  1  0
 31 67  1  0
 31 68  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
  9 48  1  0
 20 53  1  6
 23 57  1  1
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 24 59  1  0
 25 60  1  6
  8 47  1  0
 27 61  1  0
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 12 49  1  0
 12 50  1  0
 12 51  1  0
  2 40  1  0
  1 38  1  0
  1 39  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
 22 54  1  0
 22 55  1  0
 22 56  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      -2.856   3.622  -0.634  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.820   3.544  -1.485  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.545   2.406  -2.482  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.075   2.435  -2.963  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.391   2.822  -3.715  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.810   0.997  -1.880  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.554   0.009  -2.564  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.010   0.230  -3.834  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.855  -1.235  -1.996  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.407  -1.549  -0.720  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.775  -2.701  -0.081  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.801  -3.872  -0.889  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.636  -0.610  -0.031  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.304   0.635  -0.594  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.469   1.523   0.055  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.065   1.297   1.424  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.048   0.372   2.168  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.166  -0.871   1.335  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.874  -1.991   1.730  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.600   0.058   3.606  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.752   0.170   4.454  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.649  -0.617   5.635  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.455   1.089   4.004  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.043   2.495   3.644  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.009   2.705   2.111  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.375   3.276   1.610  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.235   4.105   0.331  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.163   4.131   2.612  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.188   2.128   1.297  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.440   0.930   1.621  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.055  -0.273   0.887  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.977  -0.233  -0.616  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.680  -1.242  -1.458  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.661  -1.015  -2.947  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.371  -2.657  -1.051  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.657   0.736   3.148  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.704   0.338   3.654  0.00  0.00           O+0
HETATM   38  H   UNK     0      -2.977   4.485   0.014  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.607   2.841  -0.574  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.129   4.384  -1.517  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.206   3.424  -3.344  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.082   1.714  -3.775  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.635   2.176  -2.175  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.467   2.714  -3.529  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.131   2.247  -4.610  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.217   3.874  -3.982  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.508  -0.539  -4.156  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.474  -1.939  -2.542  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.945  -3.921  -1.570  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.751  -4.739  -0.223  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.742  -3.933  -1.445  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.050   0.826   2.184  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.185  -0.954   3.696  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.780  -0.322   6.229  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.588  -1.680   5.380  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.550  -0.456   6.233  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.704   1.033   5.068  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.508   3.257   4.200  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.082   2.613   3.979  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.811   3.368   1.811  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.875   3.503  -0.498  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.208   4.488   0.002  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.563   4.956   0.476  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.571   4.981   2.968  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.078   4.524   2.153  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.512   3.543   3.467  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.630  -1.194   1.291  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.128  -0.308   1.125  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.227   0.740  -1.043  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.365  -1.690  -3.444  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.659  -1.202  -3.345  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.942   0.009  -3.215  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.369  -2.936  -1.392  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.090  -3.343  -1.512  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.413  -2.825   0.026  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3    1   40                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   41   42   43                                             
CONECT    5    3   44   45   46                                             
CONECT    6   14    7    3                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   47                                                       
CONECT    9    7   10   48                                                  
CONECT   10   11    9   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   49   50   51                                             
CONECT   13   14   18   10                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16                                                       
CONECT   16   30   15   17   25                                             
CONECT   17   18   16   52   20                                             
CONECT   18   19   13   17                                                  
CONECT   19   18                                                            
CONECT   20   17   21   23   53                                             
CONECT   21   20   22                                                       
CONECT   22   21   54   55   56                                             
CONECT   23   24   36   20   57                                             
CONECT   24   23   25   58   59                                             
CONECT   25   24   26   16   60                                             
CONECT   26   25   29   27   28                                             
CONECT   27   26   61   62   63                                             
CONECT   28   26   64   65   66                                             
CONECT   29   30   26                                                       
CONECT   30   16   31   29   36                                             
CONECT   31   32   30   67   68                                             
CONECT   32   31   33   69                                                  
CONECT   33   35   32   34                                                  
CONECT   34   33   70   71   72                                             
CONECT   35   33   73   74   75                                             
CONECT   36   23   37   30                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
   -2.8556    3.6224   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203    3.5438   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    2.4064   -2.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0753    2.4348   -2.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    2.8225   -3.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.9965   -1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    0.0086   -2.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    0.2298   -3.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.2349   -1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -1.5490   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -2.7008   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -3.8724   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -0.6100   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.6347   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688    1.5233    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.2971    1.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0475    0.3722    2.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1658   -0.8707    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.9912    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.0579    3.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7515    0.1704    4.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.6174    5.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    1.0888    4.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0428    2.4954    3.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7046    2.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3753    3.2758    1.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2354    4.1046    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    4.1310    2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    2.1277    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.9302    1.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0553   -0.2729    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.2326   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -1.2425   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -1.0146   -2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.6572   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.7361    3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    0.3376    3.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    4.4846    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    2.8412   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    4.3841   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    3.4238   -3.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.7140   -3.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    2.1764   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668    2.7138   -3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    2.2472   -4.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    3.8738   -3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -0.5392   -4.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -1.9394   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -3.9209   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -4.7393   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -3.9325   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    0.8264    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -0.9535    3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.3216    6.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.6796    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -0.4560    6.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    1.0328    5.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    3.2569    4.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.6127    3.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    3.3676    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    3.5030   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    4.4881    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    4.9558    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    4.9805    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    4.5243    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    3.5433    3.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -1.1940    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.3082    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.7397   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -1.6895   -3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -1.2022   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.0088   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -2.9357   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -3.3432   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -2.8253    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 14 13  2  0
 10 11  1  0
 33 35  1  0
  7  8  1  0
 32 31  1  0
 18 19  2  0
 32 33  2  3
 16 30  1  0
  7  9  1  0
 23 36  1  0
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 14 15  1  0
 30 29  1  0
 13 18  1  0
 25 26  1  0
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 18 17  1  0
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 26 28  1  0
 16 17  1  0
 36 37  2  0
 33 34  1  0
 11 12  1  0
  9 10  2  0
 10 13  1  0
  3  2  1  1
  2  1  2  3
 14  6  1  0
  3  4  1  0
  6  7  2  0
  3  5  1  0
  6  3  1  0
 25 16  1  0
 17 52  1  1
 17 20  1  0
 20 21  1  0
 20 23  1  0
 21 22  1  0
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 32 69  1  0
 31 67  1  0
 31 68  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
  9 48  1  0
 20 53  1  6
 23 57  1  1
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 24 59  1  0
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  8 47  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
  2 40  1  0
  1 38  1  0
  1 39  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₇

Average Mass

510.6270 Da

Monoisotopic Mass

510.26175 Da

IUPAC Name

(1S,2S,11S,12R,13S,15R)-6-hydroxy-8,12-dimethoxy-17,17-dimethyl-15-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7-triene-10,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C(OC([H])([H])[H])=C1[H])C(=O)[C@@]1([H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C(=O)[C@@]4(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C3([H])[H])[C@]14O2)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O7/c1-10-27(4,5)21-17(31)14-18(34-8)20-23(32)22-24(35-9)16-13-19-28(6,7)37-29(26(16)33,12-11-15(2)3)30(19,22)36-25(20)21/h10-11,14,16,19,22,24,31H,1,12-13H2,2-9H3/t16-,19-,22-,24+,29-,30-/m0/s1

InChI Key

CYCOTPYFFAELQE-LPWNCNQKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Garcinia bracteata (nom. inval.)	JEOL database	Thoison, O., et al, J. Nat. Prod. 63, 441 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxepane
Benzenoid
Oxolane
Ketone
Ether
Dialkyl ether
Oxacycle
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.48	ALOGPS
logP	4.82	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.09 m³·mol⁻¹	ChemAxon
Polarizability	54.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

24720881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44583736

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Thoison, O., et al. (2000). Thoison, O., et al, J. Nat. Prod. 63, 441 (2000). J. Nat. Prod..

Showing NP-Card for 1-O-methyl-8-methoxy-8,8a-dihydrobractatin (NP0029116)

MOL for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

3D MOL for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

3D SDF for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

3D-SDF for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

PDB for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

3D PDB for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

SMILES for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

INCHI for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

Structure for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)

3D Structure for NP0029116 (1-O-methyl-8-methoxy-8,8a-dihydrobractatin)