NP-MRD: Showing NP-Card for Laetirobin (NP0008816)

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Record Information

Version

2.0

Created at

2020-12-09 06:18:49 UTC

Updated at

2021-07-15 17:01:30 UTC

NP-MRD ID

NP0008816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Laetirobin

Provided By

NPAtlas

Description

Laetirobin is found in Laetiporus sulphureus. Laetirobin was first documented in 2009 (PMID: 19842686). Based on a literature review very few articles have been published on Laetirobin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120283D          

 88 96  0  0  0  0            999 V2000
   -2.7471   -3.1381    5.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.9567    4.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1043   -1.4421    2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -2.5499    3.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -2.7440    3.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 88 96  0  0  0  0  0  0  0  0999 V2000
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    0.3214   -4.5455    4.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    1.2735   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    0.7048   -3.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -1.8737   -3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8174   -0.7151   -4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7148   -0.2144   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691   -1.6124   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020   -1.0633    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    2.7655    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.7123   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    2.4743   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.8681   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -0.8802   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -3.1345   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593   -6.3532   -3.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154   -4.9994   -2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4598   -2.1915    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    2.2550   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    4.2012   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750    5.7514   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7192    6.9507   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0127    5.1904   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    6.0647    3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    4.3657    3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.5466    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
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 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 29 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 47 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 29 56  1  0
  9  4  1  0
 56 12  1  0
 56  6  1  0
 26 14  1  0
 42 30  1  0
 55 43  1  0
 25 16  1  0
 41 32  1  0
 54 45  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  8 61  1  0
 10 62  1  0
 15 63  1  0
 17 64  1  0
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 46 82  1  0
 49 83  1  0
 49 84  1  0
 49 85  1  0
 52 86  1  0
 53 87  1  0
 56 88  1  1
M  END


  Mrv1652307012120283D          

 88 96  0  0  0  0            999 V2000
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   -2.5169   -1.9567    4.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -1.0919    4.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -1.7882    3.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.6710    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -0.4701    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -1.4421    2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -2.5499    3.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -2.7440    3.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.8954    4.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.0882    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.1200    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    0.9131   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    0.5897   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    0.8174   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    0.3524   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395    0.3046   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8639   -0.2403   -3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6671   -1.6321   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2076    5.9761   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004    6.7665    1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7619   -3.0916    5.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1490   -1.8737   -3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8174   -0.7151   -4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8677    0.8681   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -0.8802   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -3.1345   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4750    5.7514   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0127    5.1904   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    6.0647    3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    4.3657    3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 29 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
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 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
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 29 56  1  0  0  0  0
  9  4  1  0  0  0  0
 56 12  1  0  0  0  0
 56  6  1  0  0  0  0
 26 14  1  0  0  0  0
 42 30  1  0  0  0  0
 55 43  1  0  0  0  0
 25 16  1  0  0  0  0
 41 32  1  0  0  0  0
 54 45  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  5 60  1  0  0  0  0
  8 61  1  0  0  0  0
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 20 65  1  0  0  0  0
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 36 78  1  0  0  0  0
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 46 82  1  0  0  0  0
 49 83  1  0  0  0  0
 49 84  1  0  0  0  0
 49 85  1  0  0  0  0
 52 86  1  0  0  0  0
 53 87  1  0  0  0  0
 56 88  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0008816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1C(=O)C([H])([H])[H])[C@@]1([H])C(O2)=C(C2=C([H])C3=C([H])C(C(=O)C([H])([H])[H])=C(O[H])C([H])=C3O2)C([H])([H])C([H])([H])C1(C1=C([H])C2=C([H])C(C(=O)C([H])([H])[H])=C(O[H])C([H])=C2O1)C1=C([H])C2=C([H])C(C(=O)C([H])([H])[H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C44H32O12/c1-18(45)26-7-22-10-38(53-35(22)14-31(26)49)25-5-6-44(40-11-23-8-27(19(2)46)32(50)15-36(23)54-40,41-12-24-9-28(20(3)47)33(51)16-37(24)55-41)42-30-13-29(21(4)48)34(52)17-39(30)56-43(25)42/h7-17,42,49-52H,5-6H2,1-4H3/t42-/m0/s1

> <INCHI_KEY>
SGSHORQVHJQLLG-UHFFFAOYSA-N

> <FORMULA>
C44H32O12

> <MOLECULAR_WEIGHT>
752.728

> <EXACT_MASS>
752.18937647

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
81.5541900971041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R)-10,13,13-tris(5-acetyl-6-hydroxy-1-benzofuran-2-yl)-5-hydroxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,9-tetraen-4-yl]ethan-1-one

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
7.032394562333332

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.3328034273504

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.886443334485871

> <JCHEM_PKA_STRONGEST_BASIC>
-4.963158209250433

> <JCHEM_POLAR_SURFACE_AREA>
197.84999999999997

> <JCHEM_REFRACTIVITY>
213.3131

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R)-10,13,13-tris(5-acetyl-6-hydroxy-1-benzofuran-2-yl)-5-hydroxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,9-tetraen-4-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.747  -3.138   5.210  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.517  -1.957   4.364  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.434  -1.092   4.284  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.274  -1.788   3.644  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.043  -0.671   2.841  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.124  -0.470   2.139  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.104  -1.442   2.252  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.898  -2.550   3.039  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.293  -2.744   3.749  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.447  -3.895   4.536  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.224  -1.088   1.472  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.959   0.120   0.848  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.579   0.913  -0.001  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.885   0.590  -0.512  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.369   0.817  -1.807  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.664   0.352  -1.849  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.640   0.305  -2.839  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.897  -0.227  -2.619  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.864  -0.240  -3.699  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.209  -0.804  -3.461  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.561   0.223  -4.824  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.139  -0.713  -1.356  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.371  -1.253  -1.079  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.171  -0.671  -0.358  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.934  -0.140  -0.599  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.859   0.021   0.154  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.856   2.133  -0.419  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.542   1.602  -1.013  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.242   0.984   0.120  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.061  -0.173  -0.397  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.832  -0.951  -1.507  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.858  -1.888  -1.575  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.214  -2.918  -2.404  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.331  -3.700  -2.207  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.672  -4.780  -3.113  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.872  -5.611  -2.898  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.911  -4.999  -4.104  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.114  -3.407  -1.109  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.266  -4.167  -0.855  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.818  -2.385  -0.232  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  -1.632  -0.494  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.171  -0.624   0.173  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.255   2.047   0.506  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.157   2.529  -0.418  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.911   3.460   0.252  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.955   4.252  -0.176  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.546   5.115   0.718  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.662   5.982   0.325  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.208   5.976  -1.051  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.200   6.766   1.141  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.061   5.149   2.023  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.668   6.021   2.902  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.021   4.355   2.436  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.421   3.487   1.550  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.424   2.619   1.657  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.607   0.616   1.279  0.00  0.00           C+0
HETATM   57  H   UNK     0      -3.762  -3.092   5.672  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.740  -4.098   4.625  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.041  -3.235   6.062  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.874   0.042   2.812  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.662  -3.305   3.126  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.321  -4.545   4.556  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.803   1.274  -2.596  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.373   0.705  -3.798  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.149  -1.874  -3.179  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.817  -0.715  -4.411  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.715  -0.214  -2.666  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.569  -1.612  -0.169  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.402  -1.063   0.622  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.575   2.765   0.440  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.415   2.712  -1.185  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.035   2.474  -1.447  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.868   0.868  -1.779  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.023  -0.880  -2.215  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.588  -3.135  -3.259  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.959  -6.353  -3.735  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.815  -4.999  -2.977  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.845  -6.181  -1.962  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.859  -3.987  -0.070  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.460  -2.192   0.616  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.272   2.255  -1.457  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.311   4.201  -1.203  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.475   5.751  -1.823  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.719   6.951  -1.279  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.013   5.190  -1.115  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.334   6.065   3.848  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.625   4.366   3.449  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.828   1.547   1.856  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   60                                                  
CONECT    6    5    7   56                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   61                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   62                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13   56                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   63                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   65   66   67                                             
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22   68                                                       
CONECT   24   22   25   69                                                  
CONECT   25   24   26   16                                                  
CONECT   26   25   14                                                       
CONECT   27   13   28   70   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   43   56                                             
CONECT   30   29   31   42                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   75                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   76   77   78                                             
CONECT   37   35                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38   79                                                       
CONECT   40   38   41   80                                                  
CONECT   41   40   42   32                                                  
CONECT   42   41   30                                                       
CONECT   43   29   44   55                                                  
CONECT   44   43   45   81                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   82                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   83   84   85                                             
CONECT   50   48                                                            
CONECT   51   47   52   53                                                  
CONECT   52   51   86                                                       
CONECT   53   51   54   87                                                  
CONECT   54   53   55   45                                                  
CONECT   55   54   43                                                       
CONECT   56   29   12    6   88                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    5                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   44                                                            
CONECT   82   46                                                            
CONECT   83   49                                                            
CONECT   84   49                                                            
CONECT   85   49                                                            
CONECT   86   52                                                            
CONECT   87   53                                                            
CONECT   88   56                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  192    0
END

RDKit          3D

88 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(+/-)-laetirobin	ChEMBL
Laetirobin	MeSH

Chemical Formula

C₄₄H₃₂O₁₂

Average Mass

752.7280 Da

Monoisotopic Mass

752.18938 Da

IUPAC Name

1-[(1R)-10,13,13-tris(5-acetyl-6-hydroxy-1-benzofuran-2-yl)-5-hydroxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,9-tetraen-4-yl]ethan-1-one

Traditional Name

1-[(1R)-10,13,13-tris(5-acetyl-6-hydroxy-1-benzofuran-2-yl)-5-hydroxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,9-tetraen-4-yl]ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)C1=CC2=C(OC3=C(CCC(C23)(C2=CC3=CC(C(C)=O)=C(O)C=C3O2)C2=CC3=CC(C(C)=O)=C(O)C=C3O2)C2=CC3=CC(C(C)=O)=C(O)C=C3O2)C=C1O

InChI Identifier

InChI=1S/C44H32O12/c1-18(45)26-7-22-10-38(53-35(22)14-31(26)49)25-5-6-44(40-11-23-8-27(19(2)46)32(50)15-36(23)54-40,41-12-24-9-28(20(3)47)33(51)16-37(24)55-41)42-30-13-29(21(4)48)34(52)17-39(30)56-43(25)42/h7-17,42,49-52H,5-6H2,1-4H3

InChI Key

SGSHORQVHJQLLG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Laetiporus sulphureus	NPAtlas	19842686

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Acetophenone
Benzofuran
Coumaran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Furan
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	5.99	ALOGPS
logP	7.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	197.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	213.31 m³·mol⁻¹	ChemAxon
Polarizability	81.55 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013781

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056585

Chemspider ID

24661962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46186816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lear MJ, Simon O, Foley TL, Burkart MD, Baiga TJ, Noel JP, DiPasquale AG, Rheingold AL, La Clair JJ: Laetirobin from the parasitic growth of Laetiporus sulphureus on Robinia pseudoacacia. J Nat Prod. 2009 Nov;72(11):1980-7. doi: 10.1021/np9002838. [PubMed:19842686 ]

Showing NP-Card for Laetirobin (NP0008816)

MOL for NP0008816 (Laetirobin)

3D MOL for NP0008816 (Laetirobin)

3D SDF for NP0008816 (Laetirobin)

3D-SDF for NP0008816 (Laetirobin)

PDB for NP0008816 (Laetirobin)

3D PDB for NP0008816 (Laetirobin)

SMILES for NP0008816 (Laetirobin)

INCHI for NP0008816 (Laetirobin)

Structure for NP0008816 (Laetirobin)

3D Structure for NP0008816 (Laetirobin)