Np mrd loader

Showing NP-Card for Thielocin-B2 (NP0022402)

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Record Information
Version2.0
Created at2021-01-06 07:35:23 UTC
Updated at2021-07-15 17:38:57 UTC
NP-MRD IDNP0022402
Secondary Accession NumbersNone
Natural Product Identification
Common NameThielocin-B2
Provided ByNPAtlasNPAtlas Logo
Description Thielocin-B2 is found in Pseudothielavia terricola and Thielavia. Based on a literature review very few articles have been published on 4-[4-(6-{[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl]oxy}-4,4'-dihydroxy-2'-methoxy-2,3',5,5',6'-pentamethyl-[1,1'-biphenyl]-3-carbonyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,5,6-trimethylbenzoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022402 (Thielocin-B2)


  Mrv1652307042108073D          

128132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0022402 (Thielocin-B2)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
  -10.2296    1.9648   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0116    2.1567   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985    1.6198    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052    0.3890    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6100   -0.3255   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022402 (Thielocin-B2)


  Mrv1652307042108073D          

128132  0  0  0  0            999 V2000
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    9.6269    6.8762    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    3.8396    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    4.4625    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    0.5818    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    0.2823    1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    0.0965    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.0242    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.9586    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -2.6113   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -3.3767   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.8667   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -4.0622   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -4.0120   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -2.7951   -2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -5.2415   -2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206   -5.2077   -3.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -6.4466   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823   -7.6744   -1.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -6.4401   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -7.7157   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -5.2685   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -5.2301    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -5.0969    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8072    0.6102    2.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3870    0.0733    3.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4827    1.8089    2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8402    2.5775    3.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907    2.3269    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6093    3.6037    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8783    3.5373    1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9585    4.8254    1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0467    1.8325   -2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8062    2.9233   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6428   -0.0734   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3782   -0.0560   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7128   -1.4343   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.6796    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -0.8565    2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.3906    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    0.6913    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    0.9960   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    2.6780   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    1.3208   -3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    2.5206   -3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    3.8222   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.9460   -3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0214    0.5121   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355    0.2891   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9331   -0.1668   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    1.1119   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7253    1.6222   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326    2.7309   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4078    3.6395    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4051    6.5018   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8054   -0.1975    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -0.4903    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -1.3814    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -1.7952    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C(=C(OC(=O)OC2=C(C(O[H])=C(C(=O)OC3=C(C(=C(C(=O)OC4=C(C(=C(C(=O)O[H])C(OC([H])([H])[H])=C4C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C2C2=C(C(=C(O[H])C(=C2OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C53H58O17/c1-19-23(5)39(54)28(10)44(63-15)33(19)34-27(9)35(40(55)29(11)48(34)70-53(62)69-43-25(7)21(3)37(50(58)59)46(65-17)32(43)14)51(60)67-42-26(8)22(4)38(47(66-18)31(42)13)52(61)68-41-24(6)20(2)36(49(56)57)45(64-16)30(41)12/h54-55H,1-18H3,(H,56,57)(H,58,59)

> <INCHI_KEY>
KAZAHCQLRXSOQD-UHFFFAOYSA-N

> <FORMULA>
C53H58O17

> <MOLECULAR_WEIGHT>
967.03

> <EXACT_MASS>
966.367400408

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
105.13516507375729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({[5-({4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl]-3-methoxy-2,5,6-trimethylphenoxy}carbonyl)-4,4'-dihydroxy-2'-methoxy-3,3',5',6,6'-pentamethyl-[1,1'-biphenyl]-2-yl]oxy}carbonyl)oxy]-2-methoxy-3,5,6-trimethylbenzoic acid

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
14.743102123000002

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.062293076152516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.459174997974471

> <JCHEM_PKA_STRONGEST_BASIC>
-4.277138725302512

> <JCHEM_POLAR_SURFACE_AREA>
240.10999999999996

> <JCHEM_REFRACTIVITY>
262.23740000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[({5-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxycarbonyl)-3-methoxy-2,5,6-trimethylphenoxycarbonyl]-4,4'-dihydroxy-2'-methoxy-3,3',5',6,6'-pentamethyl-[1,1'-biphenyl]-2-yl}oxy)carbonyl]oxy}-2-methoxy-3,5,6-trimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022402 (Thielocin-B2)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
  -10.2296    1.9648   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0116    2.1567   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985    1.6198    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9052    0.3890    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6100   -0.3255   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038   -0.1182    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072   -1.3100    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882   -1.3881    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -0.3294    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -2.4279    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -2.1491    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -1.1261    1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.3598    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -0.8427    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    0.1866    1.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -1.5961   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.2552   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -1.8424   -1.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -0.2405   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022402 (Thielocin-B2)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.230   1.965  -1.765  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.012   2.157  -1.133  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.598   1.620   0.079  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.905   0.389   0.107  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.610  -0.326  -1.134  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.504  -0.118   1.316  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.807  -1.310   1.515  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.488  -1.388   1.135  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.040  -0.329   0.575  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.593  -2.428   1.283  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.273  -2.149   0.776  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.548  -1.126   1.347  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.045  -0.360   2.517  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.287  -0.843   0.847  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.540   0.187   1.412  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.779  -1.596  -0.221  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.582  -1.255  -0.700  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.143  -1.842  -1.621  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.238  -0.241  -0.074  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.470   0.314  -0.241  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.716   1.242  -1.252  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.618   1.594  -2.180  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.937   1.826  -1.427  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.142   2.837  -2.514  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.993   1.515  -0.600  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.262   2.188  -0.758  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.516   3.036  -1.634  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.300   1.897   0.129  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.508   2.543   0.026  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.599   1.960  -0.538  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.522   0.579  -1.080  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.819   2.640  -0.625  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.015   2.011  -1.230  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.901   3.914  -0.130  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.159   4.674  -0.168  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.518   5.415  -1.104  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.030   4.559   0.938  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.785   4.501   0.441  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.915   5.798   0.924  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.627   6.876   0.053  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.584   3.840   0.531  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.366   4.463   1.135  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.824   0.582   0.438  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.818   0.282   1.214  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.760   0.097   2.072  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.547   0.024   0.561  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.389  -0.959   1.665  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.499  -2.611  -0.782  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.948  -3.377  -1.940  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.748  -2.867  -0.255  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.409  -4.062  -0.744  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.409  -4.012  -1.637  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.983  -2.795  -2.261  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.977  -5.242  -2.021  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.121  -5.208  -3.007  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.552  -6.447  -1.528  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.082  -7.674  -1.877  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.503  -6.440  -0.597  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.987  -7.716  -0.016  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.924  -5.269  -0.198  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.872  -5.230   0.727  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.063  -5.097   2.104  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.807   0.610   2.455  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.387   0.073   3.800  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.483   1.809   2.450  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.840   2.578   3.658  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.891   2.327   1.204  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.609   3.604   1.189  0.00  0.00           C+0
HETATM   69  O   UNK     0     -10.878   3.537   1.260  0.00  0.00           O+0
HETATM   70  O   UNK     0      -8.959   4.825   1.105  0.00  0.00           O+0
HETATM   71  H   UNK     0     -10.814   1.107  -1.432  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.047   1.833  -2.871  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.806   2.923  -1.649  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.643  -0.073  -1.614  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.378  -0.056  -1.906  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.713  -1.434  -1.022  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.285   0.680   2.275  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.928  -0.857   2.936  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.283  -0.391   3.352  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.954   0.691   2.179  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.725   0.996  -1.931  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.422   2.678  -2.116  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.924   1.321  -3.227  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.912   2.521  -3.207  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.429   3.822  -2.067  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.175   2.946  -3.103  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.021   0.512  -2.052  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.435   0.289  -1.148  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.933  -0.167  -0.341  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.324   1.112  -0.622  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.725   1.622  -2.233  0.00  0.00           H+0
HETATM   92  H   UNK     0      12.833   2.731  -1.245  0.00  0.00           H+0
HETATM   93  H   UNK     0      13.408   3.640   1.189  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.405   6.502  -0.977  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.505   7.549  -0.039  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.745   7.447   0.383  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.594   5.025   2.066  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.883   5.109   0.365  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.629   3.682   1.399  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.980   1.000   2.724  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.557  -0.780   2.802  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.805  -0.198   1.725  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.642  -0.490   2.638  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.380  -1.381   1.630  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.130  -1.795   1.552  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.714  -4.015  -2.422  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.025  -3.854  -1.759  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.749  -2.602  -2.735  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.107  -2.958  -2.219  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.838  -1.866  -1.732  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.765  -2.748  -3.353  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.953  -4.348  -3.700  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.071  -5.054  -2.456  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.168  -6.095  -3.637  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.839  -7.718  -2.539  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.675  -8.526  -0.295  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.028  -7.667   1.109  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.936  -7.860  -0.330  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.107  -5.329   2.395  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.761  -4.041   2.374  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.372  -5.735   2.706  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.873   0.882   4.314  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.258  -0.225   4.377  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.758  -0.835   3.679  0.00  0.00           H+0
HETATM  125  H   UNK     0      -9.886   2.932   3.579  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.838   1.926   4.575  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.130   3.416   3.784  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.288   5.633   1.608  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   67                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   74   75   76                                             
CONECT    6    4    7   63                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   77   78   79                                             
CONECT   14   12   15   16                                                  
CONECT   15   14   80                                                       
CONECT   16   14   17   48                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   46                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   81   82   83                                             
CONECT   23   21   24   25                                                  
CONECT   24   23   84   85   86                                             
CONECT   25   23   26   43                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   87   88   89                                             
CONECT   32   30   33   34                                                  
CONECT   33   32   90   91   92                                             
CONECT   34   32   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   93                                                       
CONECT   38   34   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   94   95   96                                             
CONECT   41   38   42   29                                                  
CONECT   42   41   97   98   99                                             
CONECT   43   25   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44  100  101  102                                             
CONECT   46   43   47   20                                                  
CONECT   47   46  103  104  105                                             
CONECT   48   16   49   50                                                  
CONECT   49   48  106  107  108                                             
CONECT   50   48   51   11                                                  
CONECT   51   50   52   60                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52  109  110  111                                             
CONECT   54   52   55   56                                                  
CONECT   55   54  112  113  114                                             
CONECT   56   54   57   58                                                  
CONECT   57   56  115                                                       
CONECT   58   56   59   60                                                  
CONECT   59   58  116  117  118                                             
CONECT   60   58   61   51                                                  
CONECT   61   60   62                                                       
CONECT   62   61  119  120  121                                             
CONECT   63    6   64   65                                                  
CONECT   64   63  122  123  124                                             
CONECT   65   63   66   67                                                  
CONECT   66   65  125  126  127                                             
CONECT   67   65   68    3                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68  128                                                       
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    5                                                            
CONECT   75    5                                                            
CONECT   76    5                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   15                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   37                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   47                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   53                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   55                                                            
CONECT  113   55                                                            
CONECT  114   55                                                            
CONECT  115   57                                                            
CONECT  116   59                                                            
CONECT  117   59                                                            
CONECT  118   59                                                            
CONECT  119   62                                                            
CONECT  120   62                                                            
CONECT  121   62                                                            
CONECT  122   64                                                            
CONECT  123   64                                                            
CONECT  124   64                                                            
CONECT  125   66                                                            
CONECT  126   66                                                            
CONECT  127   66                                                            
CONECT  128   70                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  264    0
END
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3D PDB for NP0022402 (Thielocin-B2)

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SMILES for NP0022402 (Thielocin-B2)
[H]OC(=O)C1=C(C(=C(OC(=O)OC2=C(C(O[H])=C(C(=O)OC3=C(C(=C(C(=O)OC4=C(C(=C(C(=O)O[H])C(OC([H])([H])[H])=C4C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C2C2=C(C(=C(O[H])C(=C2OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0022402 (Thielocin-B2)
InChI=1S/C53H58O17/c1-19-23(5)39(54)28(10)44(63-15)33(19)34-27(9)35(40(55)29(11)48(34)70-53(62)69-43-25(7)21(3)37(50(58)59)46(65-17)32(43)14)51(60)67-42-26(8)22(4)38(47(66-18)31(42)13)52(61)68-41-24(6)20(2)36(49(56)57)45(64-16)30(41)12/h54-55H,1-18H3,(H,56,57)(H,58,59)
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View in JSmolView NMR Assignments
Synonyms
ValueSource
4-[4-(6-{[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl]oxy}-4,4'-dihydroxy-2'-methoxy-2,3',5,5',6'-pentamethyl-[1,1'-biphenyl]-3-carbonyloxy)-2-methoxy-3,5,6-trimethylbenzoyloxy]-2-methoxy-3,5,6-trimethylbenzoateGenerator
Chemical FormulaC53H58O17
Average Mass967.0300 Da
Monoisotopic Mass966.36740 Da
IUPAC Name4-[({[5-({4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl]-3-methoxy-2,5,6-trimethylphenoxy}carbonyl)-4,4'-dihydroxy-2'-methoxy-3,3',5',6,6'-pentamethyl-[1,1'-biphenyl]-2-yl]oxy}carbonyl)oxy]-2-methoxy-3,5,6-trimethylbenzoic acid
Traditional Name4-{[({5-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxycarbonyl)-3-methoxy-2,5,6-trimethylphenoxycarbonyl]-4,4'-dihydroxy-2'-methoxy-3,3',5',6,6'-pentamethyl-[1,1'-biphenyl]-2-yl}oxy)carbonyl]oxy}-2-methoxy-3,5,6-trimethylbenzoic acid
CAS Registry NumberNot Available
SMILES
COC1=C(C)C(OC(=O)OC2=C(C)C(O)=C(C(=O)OC3=C(C)C(C)=C(C(=O)OC4=C(C)C(C)=C(C(O)=O)C(OC)=C4C)C(OC)=C3C)C(C)=C2C2=C(C)C(C)=C(O)C(C)=C2OC)=C(C)C(C)=C1C(O)=O
InChI Identifier
InChI=1S/C53H58O17/c1-19-23(5)39(54)28(10)44(63-15)33(19)34-27(9)35(40(55)29(11)48(34)70-53(62)69-43-25(7)21(3)37(50(58)59)46(65-17)32(43)14)51(60)67-42-26(8)22(4)38(47(66-18)31(42)13)52(61)68-41-24(6)20(2)36(49(56)57)45(64-16)30(41)12/h54-55H,1-18H3,(H,56,57)(H,58,59)
InChI KeyKAZAHCQLRXSOQD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pseudothielavia terricolaLOTUS Database
ThielaviaNPAtlas
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDepsides and depsidones  
Sub ClassNot Available
Direct ParentDepsides and depsidones  
Alternative Parents
Substituents
  • Depside backbone
    • 

  • Biphenol
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Biphenyl
    • 

  • O-hydroxybenzoic acid ester
    • 

  • O-methoxybenzoic acid or derivatives
    • 

  • Methoxyphenol
    • 

  • Phenol ester
    • 

  • Benzoate ester
    • 

  • Salicylic acid or derivatives
    • 

  • P-xylenol
    • 

  • Xylenol
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoic acid
    • 

  • Phenoxy compound
    • 

  • M-cresol
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • O-cresol
    • 

  • Benzoyl
    • 

  • Xylene
    • 

  • P-xylene
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carbonic acid diester
    • 

  • Vinylogous acid
    • 

  • Carbonic acid derivative
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.01ALOGPS
logP14.74ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area240.11 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity262.24 m³·mol⁻¹ChemAxon
Polarizability105.14 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006521  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78434768  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584943  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References