NP-MRD: Showing NP-Card for Boletopsin 11 (NP0043849)

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Record Information

Version

2.0

Created at

2021-06-22 17:25:38 UTC

Updated at

2021-06-22 17:25:39 UTC

NP-MRD ID

NP0043849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Boletopsin 11

Description

Boletopsin 11 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 11 is found in Boletopsis sp. Boletopsin 11 was first documented in 2018 (PMID: 29792705). Based on a literature review very few articles have been published on Boletopsin 11.

Structure

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


  Mrv1652306222119252D          

 35 38  0  0  0  0            999 V2000
    7.7403    0.1680    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
    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
    4.7674    0.0694    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
    3.7054    1.0256    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    3.0364    0.0000 O   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
    2.6435    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    2.9379    0.0000 O   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
    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
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    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
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    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
    3.4084   -0.3721    0.0000 C   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
    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
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 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  2  0  0  0  0
  3 35  1  0  0  0  0
M  END

NP0043849
     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
    7.7855    2.0772    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    1.4426    1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.2448    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    1.6828   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.4763   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.8240    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.5932    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.3767   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.0695   -1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -2.1369   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -2.8738   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.5617    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.6099   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5591   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.8743   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -3.9797   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -3.1472    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    0.1155   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.0795    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    1.5999    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    1.0526    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    1.2403    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553    0.4987    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0138   -0.4605   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -1.1882   -1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7001    0.1020    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    1.3142    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.2955    1.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5251    1.6453    2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  7  1  0
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 33 55  1  0
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 35 59  1  0
M  END


  Mrv1652306222119252D          

 35 38  0  0  0  0            999 V2000
    7.7403    0.1680    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
    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
    4.7674    0.0694    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
    3.7054    1.0256    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    3.0364    0.0000 O   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
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M  END
> <DATABASE_ID>
NP0043849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC)C2=C(C3=C(O2)C=C(OC)C(OC)=C3)C(OC(C)=O)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O9/c1-13(27)33-24-21(15-7-9-16(29-3)10-8-15)23(32-6)25-22(26(24)34-14(2)28)17-11-19(30-4)20(31-5)12-18(17)35-25/h7-12H,1-6H3

> <INCHI_KEY>
YHOHWAZBVVZDTC-UHFFFAOYSA-N

> <FORMULA>
C26H24O9

> <MOLECULAR_WEIGHT>
480.469

> <EXACT_MASS>
480.142032353

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.14908968610746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.3823093449999986

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9378709061006925

> <JCHEM_POLAR_SURFACE_AREA>
102.66000000000003

> <JCHEM_REFRACTIVITY>
124.48059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-6,11,12-trimethoxy-5-(4-methoxyphenyl)-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

$$$$

NP0043849
     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
    7.7855    2.0772    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    1.4426    1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.2448    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    1.6828   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.4763   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.8240    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.5932    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.3767   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.0695   -1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -2.1369   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -2.8738   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.5617    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.6099   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5591   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.8743   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -3.9797   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -3.1472    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    0.1155   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.0795    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    1.5999    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    1.0526    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    1.2403    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553    0.4987    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    0.6978    0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1573    1.6533    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4605   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -1.1882   -1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -2.1595   -2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -0.6322   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.1020    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    1.3142    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.2955    1.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    3.6401    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    0.3771    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    0.5843    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    1.5205    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    3.0943    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.2105   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    2.2057   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    1.8509   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -3.8427   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -3.1246   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.2842   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -3.7032   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -4.9166   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -4.1249   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.9885    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961    2.6491    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    1.6453    2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1992    1.4777    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -1.8229   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -2.3328   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -3.1415   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.3808   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    4.2814    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    3.8541    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    3.8250    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -0.1301    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.2386    2.6834 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 19 31  2  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 31  7  1  0
 30 18  1  0
 30 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 22 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  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      14.449   0.314   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.418  -0.831   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.912  -0.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.881  -1.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.375  -1.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.899   0.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.947   3.059   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.471   4.524   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.965   4.844   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.502   5.668   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.935   3.699   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.428   4.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.398   2.875   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.952   5.484   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.856  -0.374   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  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.155  -1.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.303   1.914   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      -0.251   4.524   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.838  -2.159   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.344  -2.479   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.930   1.274   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.436   0.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   30                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   21   18                                                  
CONECT   31   19    7   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35                                                       
CONECT   35   34    3                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    NP0043849
HETATM    1  C1  UNL     1       7.785   2.077   0.168  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.897   1.443   1.036  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.542   1.245   0.843  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.876   1.683  -0.297  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.511   1.476  -0.487  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.786   0.824   0.467  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.367   0.593   0.268  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.936  -0.377  -0.647  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.886  -1.069  -1.372  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.582  -2.137  -0.899  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.611  -2.874  -1.702  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.389  -2.562   0.263  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.414  -0.610  -0.800  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.890  -1.559  -1.689  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.971  -2.874  -1.170  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.462  -3.980  -2.025  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.636  -3.147   0.014  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.312   0.115  -0.051  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.893   1.079   0.858  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.957   1.600   1.416  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.044   1.053   0.944  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.402   1.240   1.195  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.355   0.499   0.526  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.715   0.698   0.785  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.157   1.653   1.735  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.014  -0.460  -0.420  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.001  -1.188  -1.077  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.728  -2.159  -2.045  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.661  -0.632  -0.655  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.700   0.102   0.008  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.465   1.314   1.012  1.00  0.00           C  
HETATM   32  O9  UNL     1       0.839   2.296   1.938  1.00  0.00           O  
HETATM   33  C24 UNL     1       0.966   3.640   1.518  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.446   0.377   1.623  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.781   0.584   1.799  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.754   1.521   0.071  1.00  0.00           H  
HETATM   37  H2  UNL     1       8.029   3.094   0.600  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.431   2.210  -0.870  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.454   2.206  -1.056  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.087   1.851  -1.398  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.152  -3.843  -1.992  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.460  -3.125  -1.029  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.966  -2.284  -2.575  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.279  -3.703  -3.079  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.942  -4.917  -1.739  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.548  -4.125  -1.860  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.650   1.988   1.932  1.00  0.00           H  
HETATM   48  H13 UNL     1      -7.096   2.649   1.278  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.525   1.645   2.646  1.00  0.00           H  
HETATM   50  H15 UNL     1      -8.199   1.478   2.041  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.934  -1.823  -2.763  1.00  0.00           H  
HETATM   52  H17 UNL     1      -6.682  -2.333  -2.621  1.00  0.00           H  
HETATM   53  H18 UNL     1      -5.437  -3.141  -1.630  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.405  -1.381  -1.396  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.691   4.281   2.382  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.269   3.854   0.655  1.00  0.00           H  
HETATM   57  H22 UNL     1       1.988   3.825   1.159  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.796  -0.130   2.326  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.267   0.239   2.683  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   34
CONECT    7    8    8   31
CONECT    8    9   13
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   41   42   43
CONECT   13   14   18   18
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   44   45   46
CONECT   18   19   30
CONECT   19   20   31   31
CONECT   20   21
CONECT   21   22   22   30
CONECT   22   23   47
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   48   49   50
CONECT   26   27   29
CONECT   27   28
CONECT   28   51   52   53
CONECT   29   30   30   54
CONECT   31   32
CONECT   32   33
CONECT   33   55   56   57
CONECT   34   35   35   58
CONECT   35   59
END

NP0043849
     RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
    7.7855    2.0772    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    1.4426    1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.2448    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    1.6828   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.4763   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.8240    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.5932    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.3767   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.0695   -1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -2.1369   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -2.8738   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.5617    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.6099   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5591   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -2.8743   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -3.9797   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -3.1472    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    0.1155   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.0795    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    1.5999    1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    1.0526    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024    1.2403    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553    0.4987    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150    0.6978    0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1573    1.6533    1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4605   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -1.1882   -1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -2.1595   -2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614   -0.6322   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.1020    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    1.3142    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.2955    1.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    3.6401    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    0.3771    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    0.5843    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    1.5205    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    3.0943    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.2105   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    2.2057   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    1.8509   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -3.8427   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -3.1246   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.2842   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -3.7032   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -4.9166   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -4.1249   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.9885    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961    2.6491    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    1.6453    2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1992    1.4777    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -1.8229   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -2.3328   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -3.1415   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.3808   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    4.2814    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    3.8541    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    3.8250    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -0.1301    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.2386    2.6834 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 19 31  2  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 31  7  1  0
 30 18  1  0
 30 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 22 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

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

Chemical Formula

C₂₆H₂₄O₉

Average Mass

480.4690 Da

Monoisotopic Mass

480.14203 Da

IUPAC Name

3-(acetyloxy)-6,11,12-trimethoxy-5-(4-methoxyphenyl)-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)-6,11,12-trimethoxy-5-(4-methoxyphenyl)-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=CC=C(C=C1)C1=C(OC)C2=C(C3=C(O2)C=C(OC)C(OC)=C3)C(OC(C)=O)=C1OC(C)=O

InChI Identifier

InChI=1S/C26H24O9/c1-13(27)33-24-21(15-7-9-16(29-3)10-8-15)23(32-6)25-22(26(24)34-14(2)28)17-11-19(30-4)20(31-5)12-18(17)35-25/h7-12H,1-6H3

InChI Key

YHOHWAZBVVZDTC-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
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	4.42	ALOGPS
logP	3.38	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	102.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.48 m³·mol⁻¹	ChemAxon
Polarizability	50.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

78435365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75202394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang MY, Barrow RA: Total Synthesis of Boletopsin 11 Enabled by Directed ortho-C(sp(2))-H Arylation. J Org Chem. 2018 Jun 15;83(12):6776-6782. doi: 10.1021/acs.joc.8b00792. Epub 2018 May 24. [PubMed:29792705 ]
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 11 (NP0043849)

MOL for NP0043849 (Boletopsin 11)

3D MOL for NP0043849 (Boletopsin 11)

3D SDF for NP0043849 (Boletopsin 11)

3D-SDF for NP0043849 (Boletopsin 11)

PDB for NP0043849 (Boletopsin 11)

3D PDB for NP0043849 (Boletopsin 11)

SMILES for NP0043849 (Boletopsin 11)

INCHI for NP0043849 (Boletopsin 11)

Structure for NP0043849 (Boletopsin 11)

3D Structure for NP0043849 (Boletopsin 11)