NP-MRD: Showing NP-Card for Boletopsin 12 (NP0043850)

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Record Information

Version

1.0

Created at

2021-06-22 17:25:41 UTC

Updated at

2021-06-22 17:25:41 UTC

NP-MRD ID

NP0043850

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Boletopsin 12

Description

Boletopsin 12 belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan. Boletopsin 12 is found in Boletopsis sp. It was first documented in 2014 (PMID: 24437471). Based on a literature review very few articles have been published on Boletopsin 12.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119252D          

 34 37  0  0  0  0            999 V2000
    4.5546    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    2.9379    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  7 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

NP0043850
     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.7635    2.4622   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    1.1502   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    0.8686   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.8341   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.5295   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.2102   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.4147   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.6564   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.9524   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    3.8716    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.6140   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.9509   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    0.9798   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    1.2919   -2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    1.5890   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704    1.9059   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885    1.5561    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    1.2437    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -0.6729   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.6665   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -1.8913    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -2.9674    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -1.2120    2.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.9288   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -2.1977    0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -2.7556    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -4.1329    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -2.1368    2.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.1247   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.2046   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -0.7694   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.4572   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   -1.4046    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -2.7695    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.8929   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.4780   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    3.1316    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    2.8599   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    3.5120    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    3.9906    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4884    1.3153   -3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0100    1.7803    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    1.2290    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -3.6798    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   -3.5370    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -2.5186    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -4.6981    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -4.0975    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -4.6990    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -1.8130    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -3.3704    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -3.1933   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -2.7505    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32  3  1  0
 30  5  2  0
 29  7  1  0
 18 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 31 53  1  0
 34 54  1  0
 34 55  1  0
 34 56  1  0
M  END


  Mrv1652306222119252D          

 34 37  0  0  0  0            999 V2000
    4.5546    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6435    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2845    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    2.9379    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(OC3=C2C(OC(C)=O)=C(OC(C)=O)C(C2=CC=C(O)C=C2)=C3OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O9/c1-12(26)32-23-20(14-6-8-15(28)9-7-14)22(31-5)24-21(25(23)33-13(2)27)16-10-18(29-3)19(30-4)11-17(16)34-24/h6-11,28H,1-5H3

> <INCHI_KEY>
UZNUWUQLEBDKTH-UHFFFAOYSA-N

> <FORMULA>
C25H22O9

> <MOLECULAR_WEIGHT>
466.442

> <EXACT_MASS>
466.126382288

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.911999116409106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-5-(4-hydroxyphenyl)-6,11,12-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl acetate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.2364152890000004

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.418867426553176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9434478608554158

> <JCHEM_POLAR_SURFACE_AREA>
113.66000000000003

> <JCHEM_REFRACTIVITY>
119.99829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-(4-hydroxyphenyl)-6,11,12-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043850
     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.7635    2.4622   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    1.1502   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    0.8686   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.8341   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.5295   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.2102   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.4147   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.6564   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.9524   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    3.8716    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.6140   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.9509   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    0.9798   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    1.2919   -2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    1.5890   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704    1.9059   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885    1.5561    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    1.2437    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -0.6729   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.6665   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -1.8913    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -2.9674    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -1.2120    2.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.9288   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -2.1977    0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -2.7556    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -4.1329    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -2.1368    2.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.1247   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.2046   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -0.7694   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.4572   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   -1.4046    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -2.7695    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.8929   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.4780   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    3.1316    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    2.8599   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    3.5120    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    3.9906    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    4.8494   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.7524   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884    1.3153   -3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323    1.1178   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    1.7803    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    1.2290    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -3.6798    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   -3.5370    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -2.5186    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -4.6981    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -4.0975    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -4.6990    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -1.8130    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -3.3704    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -3.1933   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -2.7505    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32  3  1  0
 30  5  2  0
 29  7  1  0
 18 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 31 53  1  0
 34 54  1  0
 34 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       8.502   5.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.471   4.524   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.965   4.844   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.947   3.059   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.899   0.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.930   1.274   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.436   0.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.912  -0.511   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.881  -1.655   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.375  -1.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.418  -0.831   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.838  -2.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.344  -2.479   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.234   2.739   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.709   1.274   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.935   3.699   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.428   4.019   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.398   2.875   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.952   5.484   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18    9   19                                                       
CONECT   19   18                                                            
CONECT   20    8   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21    7                                                  
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   23   30                                                       
CONECT   30   29                                                            
CONECT   31    6   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    NP0043850
HETATM    1  C1  UNL     1       6.763   2.462  -0.434  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.267   1.150  -0.223  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.903   0.869  -0.239  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.946   1.834  -0.463  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.606   1.530  -0.474  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.498   2.210  -0.656  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.447   1.415  -0.563  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.908   1.656  -0.679  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.366   2.952  -0.942  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.677   3.872   0.076  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.803   0.614  -0.534  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.219   0.951  -0.685  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.750   0.980  -1.974  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.075   1.292  -2.192  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.930   1.589  -1.142  1.00  0.00           C  
HETATM   16  O4  UNL     1      -7.270   1.906  -1.349  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.389   1.556   0.127  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.060   1.244   0.356  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.356  -0.673  -0.273  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.299  -1.666  -0.142  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.912  -1.891   1.052  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.919  -2.967   1.163  1.00  0.00           C  
HETATM   23  O6  UNL     1      -2.650  -1.212   2.067  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.002  -0.929  -0.154  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.479  -2.198   0.105  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.590  -2.756   1.346  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.117  -4.133   1.475  1.00  0.00           C  
HETATM   28  O8  UNL     1       0.259  -2.137   2.370  1.00  0.00           O  
HETATM   29  C21 UNL     1       0.865   0.125  -0.304  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.258   0.205  -0.248  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.209  -0.769  -0.022  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.553  -0.457  -0.012  1.00  0.00           C  
HETATM   33  O9  UNL     1       5.543  -1.405   0.211  1.00  0.00           O  
HETATM   34  C25 UNL     1       5.220  -2.770   0.448  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.369   2.893  -1.389  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.865   2.478  -0.524  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.494   3.132   0.411  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.240   2.860  -0.636  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.351   3.512   1.095  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.772   3.991   0.148  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.186   4.849  -0.073  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.106   0.752  -2.811  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.488   1.315  -3.181  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.932   1.118  -1.345  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.010   1.780   0.988  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.668   1.229   1.363  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.877  -3.680   0.318  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.704  -3.537   2.095  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.926  -2.519   1.257  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.980  -4.698   0.522  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.230  -4.097   1.635  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.673  -4.699   2.307  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.983  -1.813   0.153  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.095  -3.370   0.698  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.573  -3.193  -0.340  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.577  -2.751   1.377  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   38
CONECT    5    6   30   30
CONECT    6    7
CONECT    7    8    8   29
CONECT    8    9   11
CONECT    9   10
CONECT   10   39   40   41
CONECT   11   12   19   19
CONECT   12   13   13   18
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   17
CONECT   16   44
CONECT   17   18   18   45
CONECT   18   46
CONECT   19   20   24
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   47   48   49
CONECT   24   25   29   29
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   50   51   52
CONECT   29   30
CONECT   30   31
CONECT   31   32   32   53
CONECT   32   33
CONECT   33   34
CONECT   34   54   55   56
END

NP0043850
     RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
    6.7635    2.4622   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    1.1502   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    0.8686   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.8341   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.5295   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.2102   -0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.4147   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.6564   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.9524   -0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    3.8716    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.6140   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.9509   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    0.9798   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    1.2919   -2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    1.5890   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3885    1.5561    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    1.2437    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2995   -1.6665   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -1.8913    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191   -2.9674    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -1.2120    2.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.9288   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -2.1977    0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -2.7556    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -4.1329    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -2.1368    2.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    0.1247   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.2046   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -0.7694   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.4572   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   -1.4046    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -2.7695    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    2.8929   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.4780   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    3.1316    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    2.8599   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    3.5120    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    3.9906    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    4.8494   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    0.7524   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884    1.3153   -3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323    1.1178   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    1.7803    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    1.2290    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -3.6798    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040   -3.5370    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -2.5186    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -4.6981    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -4.0975    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -4.6990    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -1.8130    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -3.3704    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -3.1933   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -2.7505    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-5-(4-hydroxyphenyl)-6,11,12-trimethoxy-8-oxatricyclo[7.4.0.0,]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl acetic acid	Generator

Chemical Formula

C₂₅H₂₂O₉

Average Mass

466.4420 Da

Monoisotopic Mass

466.12638 Da

IUPAC Name

3-(acetyloxy)-5-(4-hydroxyphenyl)-6,11,12-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl acetate

Traditional Name

3-(acetyloxy)-5-(4-hydroxyphenyl)-6,11,12-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(OC3=C2C(OC(C)=O)=C(OC(C)=O)C(C2=CC=C(O)C=C2)=C3OC)=C1

InChI Identifier

InChI=1S/C25H22O9/c1-12(26)32-23-20(14-6-8-15(28)9-7-14)22(31-5)24-21(25(23)33-13(2)27)16-10-18(29-3)19(30-4)11-17(16)34-24/h6-11,28H,1-5H3

InChI Key

UZNUWUQLEBDKTH-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, 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
Boletopsis sp.	Linigton's dataset	Stewart W. Wossa, Andrew M. Beekman, Paul Ma, Village‚ÄÖChief Oromo Kevo, Russell A. Barrow Ident...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Phenylbenzofurans

Direct Parent

Phenylbenzofurans

Alternative Parents

Substituents

Phenylbenzofuran
Dibenzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.36	ALOGPS
logP	3.24	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	113.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120 m³·mol⁻¹	ChemAxon
Polarizability	47.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78435323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75202403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Beekman AM, Barrow RA: Syntheses of the fungal metabolites boletopsins 7, 11, and 12 from the Papua New Guinea medicinal mushroom Boletopsis sp. J Org Chem. 2014 Feb 7;79(3):1017-24. doi: 10.1021/jo402492d. Epub 2014 Jan 17. [PubMed:24437471 ]
Stewart W. Wossa, Andrew M. Beekman, Paul Ma, Village Chief Oromo Kevo, Russell A. Barrow (2013). Stewart W. Wossa, Andrew M. Beekman, Paul Ma, Village Chief Oromo Kevo, Russell A. Barrow Identification of Boletopsin 11 and 12, Antibiotics from the Traditionally Used Fungus Boletopsis sp. DOI: 10.1002/ajoc.201300081. Asian J. Oragnic Chem..

Showing NP-Card for Boletopsin 12 (NP0043850)

MOL for NP0043850 (Boletopsin 12)

3D MOL for NP0043850 (Boletopsin 12)

3D SDF for NP0043850 (Boletopsin 12)

3D-SDF for NP0043850 (Boletopsin 12)

PDB for NP0043850 (Boletopsin 12)

3D PDB for NP0043850 (Boletopsin 12)

SMILES for NP0043850 (Boletopsin 12)

INCHI for NP0043850 (Boletopsin 12)

Structure for NP0043850 (Boletopsin 12)

3D Structure for NP0043850 (Boletopsin 12)