NP-MRD: Showing NP-Card for Thioactin (NP0022531)

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Record Information

Version

2.0

Created at

2021-01-06 07:42:14 UTC

Updated at

2021-07-15 17:39:18 UTC

NP-MRD ID

NP0022531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thioactin

Provided By

NPAtlas

Description

Thioactin is found in Streptomyces. Thioactin was first documented in 1994 (PMID: 7844047). Based on a literature review very few articles have been published on Thioactin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

112118  0  0  0  0            999 V2000
   10.4890    2.3339    1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3572    1.0736    1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430    0.5108    0.8104 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    1.1819    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9104    2.4291    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    0.4517   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -0.8960   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -1.5215   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -0.7757   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    0.5660   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195    1.1492   -0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    1.5198   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    2.8391   -2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    3.2690   -2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    2.3411   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    1.2478   -1.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.4125   -2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    2.9513   -3.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    1.9156   -1.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.0852    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.3852    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    2.9808    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    2.6606    1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    4.1823    0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    5.1012   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    5.7036   -1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    5.4490   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    6.6810   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    6.3428   -0.4170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    4.7046    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8806    4.5033   -0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    3.6081    0.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0108    2.5280   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    3.2066    1.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    2.8207    2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    2.9819    3.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628    2.2280    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3931    2.3216    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3824    1.4197    1.8837 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2005    0.9811    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    1.5466    1.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1696    0.1833   -0.5529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1502   -0.8522   -0.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874   -1.9670    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915   -2.5004    0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8592   -2.5555    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -3.1430    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -3.5135    2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -3.2104    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -2.6181    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -3.4222    0.3152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2798   -4.9149   -0.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5684   -5.2698   -1.2893 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -7.0427   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.0696    1.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -2.4398    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.4992    1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.7433    0.0423 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2250   -2.7671    0.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3986   -1.8765   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -1.9529   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -1.8533   -3.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.1452   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -3.0697   -3.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -2.8082   -3.4326 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -1.5423   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.4063   -2.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702    0.1749    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103   -1.2070    1.5205 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4869    0.5885    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885    2.7049    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    3.0666    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0525   -2.5859   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4723    3.3507   -4.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0663    4.3642    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    7.6026   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    4.0696    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2485    2.7636   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.5463   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    3.2039    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6218    2.8568    3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    0.8690   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425   -0.2840   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515   -0.7634   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2459   -3.2666    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -2.8133   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -5.4980    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -5.1777   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4854   -7.2280   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -7.5896   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0758   -1.0655   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6723   -1.6097    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0892   -1.9122    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
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M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   10.4890    2.3339    1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3572    1.0736    1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0867    1.1819    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1395    1.3852    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108083D          

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M  END
> <DATABASE_ID>
NP0022531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C([H])([H])N([H])C(=O)C2=C([H])OC(=N2)[C@@]([H])(N([H])C1=O)C([H])([H])SC([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H40N14O11S4/c1-16(32(44)59)46-35(62)22-8-7-21-31(51-22)23-10-67-40(53-23)18(3)48-33(60)17(2)47-37(64)26-14-71-42(55-26)19(4)49-36(63)25-13-70-29(50-25)9-45-34(61)24-11-68-41(54-24)28(12-69-6)52-39(66)30(20(5)58)57-38(65)27-15-72-43(21)56-27/h7-8,10-11,13-15,19-20,28,30,58H,1-3,9,12H2,4-6H3,(H2,44,59)(H,45,61)(H,46,62)(H,47,64)(H,48,60)(H,49,63)(H,52,66)(H,57,65)/t19-,20+,28+,30+/m1/s1

> <INCHI_KEY>
OIADYYNTHJZNLB-UHFFFAOYSA-N

> <FORMULA>
C43H40N14O11S4

> <MOLECULAR_WEIGHT>
1057.12

> <EXACT_MASS>
1056.18838286

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
103.6656089117985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(14S,17R,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-[(methylsulfanyl)methyl]-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
-0.876677396666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.989084828996813

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.512577413954904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937334555200665

> <JCHEM_POLAR_SURFACE_AREA>
370.64

> <JCHEM_REFRACTIVITY>
268.22880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(14S,17R,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-[(methylsulfanyl)methyl]-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   10.4890    2.3339    1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9104    2.4291    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    0.4517   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1915   -2.5004    0.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8592   -2.5555    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -3.1430    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068   -3.5135    2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -3.2104    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -2.6181    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -3.4222    0.3152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2798   -4.9149   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -5.2698   -1.2893 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330   -7.0427   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.0696    1.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -2.4398    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.4992    1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.7433    0.0423 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2250   -2.7671    0.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2296   -3.6181    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -1.5174    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -1.8765   -1.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -1.9529   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -1.8533   -3.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.1452   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -3.0697   -3.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -2.8082   -3.4326 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -1.5423   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.4063   -2.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702    0.1749    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103   -1.2070    1.5205 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4869    0.5885    2.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7560    3.0666    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2212    3.0075   -3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    3.3507   -4.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.3591   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    3.2710    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.7622    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    4.3642    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    7.6026   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    4.0696    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    2.4546   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    2.7636   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.5463   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    3.2039    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6218    2.8568    3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    0.8690   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425   -0.2840   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9515   -0.7634   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2459   -3.2666    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -2.8133   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -5.4980    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -5.1777   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -7.3883   -2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -7.2280   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -7.5896   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -3.3140    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -3.8052   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -3.2987   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -3.6186    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -3.2298    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -4.6582    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.5749    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -1.0655   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -3.7894   -4.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6723   -1.6097    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0892   -1.9122    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
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 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
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 53 54  1  0
 51 55  1  0
 55 56  1  0
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 58 59  1  0
 59 60  1  0
 59 61  1  0
 58 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
  2 70  1  0
 70 71  1  0
 70 72  2  0
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 68  9  1  0
  1 73  1  0
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  3 75  1  0
  7 76  1  0
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 32 86  1  1
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 42 92  1  0
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 47 95  1  0
 51 96  1  6
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 52 98  1  0
 54 99  1  0
 54100  1  0
 54101  1  0
 55102  1  0
 58103  1  6
 59104  1  6
 60105  1  0
 60106  1  0
 60107  1  0
 61108  1  0
 62109  1  0
 66110  1  0
 71111  1  0
 71112  1  0
M  END

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      10.489   2.334   1.781  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.357   1.074   1.466  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.243   0.511   0.810  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.087   1.182   0.380  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.910   2.429   0.542  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.000   0.452  -0.295  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.022  -0.896  -0.538  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.951  -1.522  -1.186  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.846  -0.776  -1.592  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856   0.566  -1.336  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.920   1.149  -0.699  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.804   1.520  -1.716  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.918   2.839  -2.134  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.722   3.269  -2.374  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.851   2.341  -2.147  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.497   1.248  -1.738  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.377   2.413  -2.297  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.155   2.951  -3.385  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.505   1.916  -1.303  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.378   2.085   0.097  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.139   1.385   0.849  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.536   2.981   0.779  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.922   2.661   1.999  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.034   4.182   0.201  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.349   5.101  -0.593  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.018   5.704  -1.505  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.094   5.449  -0.480  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.696   6.681  -0.753  0.00  0.00           C+0
HETATM   29  S   UNK     0      -3.334   6.343  -0.417  0.00  0.00           S+0
HETATM   30  C   UNK     0      -3.177   4.705   0.040  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.881   4.503  -0.089  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.119   3.608   0.486  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.011   2.528  -0.544  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.861   3.207   1.831  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.861   2.821   2.764  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.646   2.982   3.998  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.163   2.228   2.323  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.393   2.322   2.942  0.00  0.00           C+0
HETATM   39  S   UNK     0      -8.382   1.420   1.884  0.00  0.00           S+0
HETATM   40  C   UNK     0      -7.200   0.981   0.733  0.00  0.00           C+0
HETATM   41  N   UNK     0      -6.113   1.547   1.219  0.00  0.00           N+0
HETATM   42  C   UNK     0      -7.170   0.183  -0.553  0.00  0.00           C+0
HETATM   43  N   UNK     0      -8.150  -0.852  -0.555  0.00  0.00           N+0
HETATM   44  C   UNK     0      -8.087  -1.967   0.309  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.191  -2.500   0.662  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.859  -2.555   0.829  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.562  -3.143   2.053  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.307  -3.514   2.011  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.773  -3.210   0.855  0.00  0.00           C+0
HETATM   50  N   UNK     0      -5.724  -2.618   0.118  0.00  0.00           N+0
HETATM   51  C   UNK     0      -3.379  -3.422   0.315  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.280  -4.915  -0.034  0.00  0.00           C+0
HETATM   53  S   UNK     0      -4.568  -5.270  -1.289  0.00  0.00           S+0
HETATM   54  C   UNK     0      -4.433  -7.043  -1.679  0.00  0.00           C+0
HETATM   55  N   UNK     0      -2.406  -3.070   1.314  0.00  0.00           N+0
HETATM   56  C   UNK     0      -1.170  -2.440   1.104  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.830  -1.499   1.903  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.191  -2.743   0.042  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.225  -2.767   0.567  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.230  -3.618   1.851  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.671  -1.517   0.989  0.00  0.00           O+0
HETATM   62  N   UNK     0      -0.399  -1.877  -1.085  0.00  0.00           N+0
HETATM   63  C   UNK     0       0.155  -1.953  -2.366  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.625  -1.853  -3.373  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.620  -2.145  -2.660  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.121  -3.070  -3.559  0.00  0.00           C+0
HETATM   67  S   UNK     0       3.805  -2.808  -3.433  0.00  0.00           S+0
HETATM   68  C   UNK     0       3.782  -1.542  -2.249  0.00  0.00           C+0
HETATM   69  N   UNK     0       2.499  -1.406  -2.032  0.00  0.00           N+0
HETATM   70  C   UNK     0      11.470   0.175   1.826  0.00  0.00           C+0
HETATM   71  N   UNK     0      11.410  -1.207   1.521  0.00  0.00           N+0
HETATM   72  O   UNK     0      12.487   0.589   2.402  0.00  0.00           O+0
HETATM   73  H   UNK     0      11.389   2.705   2.294  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.756   3.067   1.569  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.290  -0.531   0.626  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.862  -1.499  -0.235  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.053  -2.586  -1.349  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.867   3.406  -2.237  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.221   3.007  -3.504  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.472   3.351  -4.181  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.342   1.359  -1.654  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.596   3.271   2.568  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.559   1.762   2.456  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.066   4.364   0.428  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.193   7.603  -1.097  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.149   4.070   0.412  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.966   2.455  -1.147  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.248   2.764  -1.348  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.688   1.546  -0.155  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.841   3.204   2.140  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.622   2.857   3.883  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.275   0.869  -1.400  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.143  -0.284  -0.574  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.951  -0.763  -1.241  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.246  -3.267   2.879  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.317  -2.813  -0.607  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.530  -5.498   0.871  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.329  -5.178  -0.494  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.297  -7.388  -2.289  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.485  -7.228  -2.194  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.396  -7.590  -0.693  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.657  -3.314   2.321  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.379  -3.805  -0.306  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.931  -3.299  -0.098  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.303  -3.619   2.182  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.561  -3.230   2.617  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.011  -4.658   1.533  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.332  -1.575   1.708  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.076  -1.065  -0.910  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.573  -3.789  -4.201  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.672  -1.610   0.594  0.00  0.00           H+0
HETATM  112  H   UNK     0      11.089  -1.912   2.234  0.00  0.00           H+0
CONECT    1    2   73   74                                                  
CONECT    2    1    3   70                                                  
CONECT    3    2    4   75                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   76                                                  
CONECT    8    7    9   77                                                  
CONECT    9    8   10   68                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   16                                                  
CONECT   13   12   14   78                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17   79   80                                                  
CONECT   19   17   20   81                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   82   83                                                  
CONECT   24   22   25   84                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   85                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   27                                                       
CONECT   32   30   33   34   86                                             
CONECT   33   32   87   88   89                                             
CONECT   34   32   35   90                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   91                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   37                                                       
CONECT   42   40   43   92   93                                             
CONECT   43   42   44   94                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48   95                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   46                                                       
CONECT   51   49   52   55   96                                             
CONECT   52   51   53   97   98                                             
CONECT   53   52   54                                                       
CONECT   54   53   99  100  101                                             
CONECT   55   51   56  102                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   62  103                                             
CONECT   59   58   60   61  104                                             
CONECT   60   59  105  106  107                                             
CONECT   61   59  108                                                       
CONECT   62   58   63  109                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   69                                                  
CONECT   66   65   67  110                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69    9                                                  
CONECT   69   68   65                                                       
CONECT   70    2   71   72                                                  
CONECT   71   70  111  112                                                  
CONECT   72   70                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    3                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78   13                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   28                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   38                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   47                                                            
CONECT   96   51                                                            
CONECT   97   52                                                            
CONECT   98   52                                                            
CONECT   99   54                                                            
CONECT  100   54                                                            
CONECT  101   54                                                            
CONECT  102   55                                                            
CONECT  103   58                                                            
CONECT  104   59                                                            
CONECT  105   60                                                            
CONECT  106   60                                                            
CONECT  107   60                                                            
CONECT  108   61                                                            
CONECT  109   62                                                            
CONECT  110   66                                                            
CONECT  111   71                                                            
CONECT  112   71                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  236    0
END

RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   10.4890    2.3339    1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3572    1.0736    1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430    0.5108    0.8104 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    1.1819    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9104    2.4291    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    0.4517   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8557    0.5660   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195    1.1492   -0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9182    2.8391   -2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4702    0.1749    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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 71112  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-[(methylsulfanyl)methyl]-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}prop-2-enimidate	Generator
2-{[12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-[(methylsulphanyl)methyl]-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}prop-2-enimidate	Generator
2-{[12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-[(methylsulphanyl)methyl]-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}prop-2-enimidic acid	Generator

Chemical Formula

C₄₃H₄₀N₁₄O₁₁S₄

Average Mass

1057.1200 Da

Monoisotopic Mass

1056.18838 Da

IUPAC Name

2-{[(14S,17R,31R)-14-[(1S)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-[(methylsulfanyl)methyl]-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CSCC1NC(=O)C(NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(N)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=CSC(=N2)C(C)NC(=O)C2=CSC(CNC(=O)C3=COC1=N3)=N2)C(C)O

InChI Identifier

InChI=1S/C43H40N14O11S4/c1-16(32(44)59)46-35(62)22-8-7-21-31(51-22)23-10-67-40(53-23)18(3)48-33(60)17(2)47-37(64)26-14-71-42(55-26)19(4)49-36(63)25-13-70-29(50-25)9-45-34(61)24-11-68-41(54-24)28(12-69-6)52-39(66)30(20(5)58)57-38(65)27-15-72-43(21)56-27/h7-8,10-11,13-15,19-20,28,30,58H,1-3,9,12H2,4-6H3,(H2,44,59)(H,45,61)(H,46,62)(H,47,64)(H,48,60)(H,49,63)(H,52,66)(H,57,65)

InChI Key

OIADYYNTHJZNLB-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
Streptomyces	NPAtlas	7844047

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. DP94	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	2.97	ALOGPS
logP	-0.88	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.51	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	268.23 m³·mol⁻¹	ChemAxon
Polarizability	103.67 Å³	ChemAxon
Number of Rings	7	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

NPA000334

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016433

Chemspider ID

17298648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16142144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yun BS, Hidaka T, Furihata K, Seto H: Microbial metabolites with tipA promoter inducing activity. III. Thioxamycin and its novel derivative, thioactin, two thiopeptides produced by Streptomyces sp. DP94. J Antibiot (Tokyo). 1994 Dec;47(12):1541-5. doi: 10.7164/antibiotics.47.1541. [PubMed:7844047 ]

Showing NP-Card for Thioactin (NP0022531)

MOL for NP0022531 (Thioactin)

3D MOL for NP0022531 (Thioactin)

3D SDF for NP0022531 (Thioactin)

3D-SDF for NP0022531 (Thioactin)

PDB for NP0022531 (Thioactin)

3D PDB for NP0022531 (Thioactin)

SMILES for NP0022531 (Thioactin)

INCHI for NP0022531 (Thioactin)

Structure for NP0022531 (Thioactin)

3D Structure for NP0022531 (Thioactin)