Np mrd loader

Showing NP-Card for Triostin A (NP0023529)

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Record Information
Version2.0
Created at2021-01-06 08:36:05 UTC
Updated at2021-07-15 17:41:59 UTC
NP-MRD IDNP0023529
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriostin A
Provided ByNPAtlasNPAtlas Logo
Description Triostin A is found in Streptomyces echinatus, Streptomyces griseovariabilis, Streptomyces lasaliensis, Streptomyces S-2-210, Streptomyces triostinicus and Unknown-fungus sp.. Triostin A was first documented in 1976 (PMID: 931789). Based on a literature review very few articles have been published on N-(6,19-dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]Triaconta-5,18-dien-7-yl)quinoxaline-2-carboximidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023529 (Triostin A)


  Mrv1652307042108193D          

138143  0  0  0  0            999 V2000
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 49120  1  0  0  0  0
 50121  1  1  0  0  0
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 60126  1  0  0  0  0
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 72133  1  0  0  0  0
 72134  1  0  0  0  0
 72135  1  0  0  0  0
 74136  1  0  0  0  0
 74137  1  0  0  0  0
 74138  1  0  0  0  0
M  END
Download

3D MOL for NP0023529 (Triostin A)

     RDKit          3D

138143  0  0  0  0  0  0  0  0999 V2000
    4.1608    4.2360    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    3.0898    1.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9279    1.8828    1.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.6419    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.3617    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    0.3217   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0187    0.3907   -0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    1.1473   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    1.8029   -2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137    1.2007   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    1.9740   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    2.0571   -2.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.3465   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    1.4002   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0999    0.6991   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3913   -0.0883    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146   -0.1395    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    0.5701   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321    0.5135   -0.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -1.1340   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.8785    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -3.1178    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506   -3.3854    1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -4.2699    0.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1845   -4.2766   -0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5123   -4.3276   -1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -5.6214   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821   -4.4528    1.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -5.5467    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -3.7354    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -3.2290    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -3.4280    0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3722   -1.9568    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.1050    1.7505 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    0.9153    1.7094 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.3952   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    2.8810   -0.2474 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.5164    0.0353    0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -2.0126    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3838   -2.4958    0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642   -2.2647    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7425   -3.0186    2.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -3.8173    0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -5.2273    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    3.5548   -0.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    4.4950   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    3.3982   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7601    5.1973    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
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 74138  1  0
M  END
Download

3D SDF for NP0023529 (Triostin A)


  Mrv1652307042108193D          

138143  0  0  0  0            999 V2000
    4.1608    4.2360    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    3.0898    1.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9279    1.8828    1.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.6419    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.3617    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    0.3217   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0187    0.3907   -0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    1.1473   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    1.8029   -2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137    1.2007   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    1.9740   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    2.0571   -2.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023529

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28+,35+,36-,37+,38-,39-,40-/m0/s1

> <INCHI_KEY>
GULVULFEAVZHHC-UHFFFAOYSA-N

> <FORMULA>
C50H62N12O12S2

> <MOLECULAR_WEIGHT>
1087.24

> <EXACT_MASS>
1086.405157832

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
112.576426182843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,4S,7S,11S,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
0.08222671866666692

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.227354675363173

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.625663699231872

> <JCHEM_PKA_STRONGEST_BASIC>
0.576828893121077

> <JCHEM_POLAR_SURFACE_AREA>
301.79999999999995

> <JCHEM_REFRACTIVITY>
274.6066000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,4S,7S,11S,14R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023529 (Triostin A)

     RDKit          3D

138143  0  0  0  0  0  0  0  0999 V2000
    4.1608    4.2360    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    3.0898    1.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9279    1.8828    1.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.6419    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.3617    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    0.3217   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0187    0.3907   -0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    1.1473   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    1.8029   -2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137    1.2007   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    1.9740   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    2.0571   -2.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.3465   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    1.4002   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0999    0.6991   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3913   -0.0883    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146   -0.1395    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    0.5701   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321    0.5135   -0.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -1.1340   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.8785    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -3.1178    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506   -3.3854    1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -4.2699    0.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1845   -4.2766   -0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5123   -4.3276   -1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -5.6214   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821   -4.4528    1.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -5.5467    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -3.7354    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -3.2290    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574   -3.4280    0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3722   -1.9568    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.1050    1.7505 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    0.9153    1.7094 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.3952   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    2.8810   -0.2474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5838    2.9954   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    2.8633   -2.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    3.2308   -1.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    4.0501   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    2.7075    0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3007    3.7090    1.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3098    4.6347    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    4.5205    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    1.7053   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    1.3477   -1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989    1.1438    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    0.4145    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502   -0.6343    1.4199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7743   -0.2330    0.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1215   -0.2040    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769   -0.5395    2.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2418    0.1688    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0378    0.6572   -1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0519    1.0062   -2.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3271    0.8721   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3846    1.2217   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6888    1.0865   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9396    0.5930   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8668    0.2563    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5487    0.3799   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5164    0.0353    0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -2.0126    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536   -2.8942    1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -2.4958    0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642   -2.2647    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5849   -2.6627   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -3.0654    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -3.0186    2.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -3.8173    0.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -5.2273    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    3.5548   -0.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    4.4950   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    3.3982   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    3.5473   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    4.0171    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    4.0955    2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    5.1973    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    3.2410    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.9578    2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    0.9278   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -0.1489    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    2.5612   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8281    2.0456   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1622    0.7439   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9814   -0.6298    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672   -0.7592    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -1.4406   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -1.1076   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -5.2273    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -3.4149   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -4.0123   -2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -5.3909   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -3.7901   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -6.4397   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -5.5152   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -5.8644   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -5.7351    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -5.2423    3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -6.4784    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -3.9310   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.7555    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.5596   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    0.7955   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    1.0446   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    3.3315    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51122  1  0
 55123  1  0
 58124  1  0
 59125  1  0
 60126  1  0
 61127  1  0
 66128  1  0
 67129  1  1
 68130  1  0
 68131  1  0
 68132  1  0
 72133  1  0
 72134  1  0
 72135  1  0
 74136  1  0
 74137  1  0
 74138  1  0
M  END
Download

PDB for NP0023529 (Triostin A)

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       4.161   4.236   1.837  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.240   3.090   1.316  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.928   1.883   1.641  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.016   0.642   1.013  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.573  -0.362   1.704  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.544   0.322  -0.326  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.019   0.391  -0.281  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.764   1.147  -1.187  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.182   1.803  -2.082  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.214   1.201  -1.124  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.935   1.974  -2.014  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.277   2.057  -2.005  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.979   1.347  -1.074  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.356   1.400  -1.027  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.100   0.699  -0.107  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.391  -0.088   0.802  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.015  -0.140   0.753  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.279   0.570  -0.178  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.932   0.514  -0.220  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.221  -1.134  -0.702  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.184  -1.879   0.441  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.435  -3.118   0.835  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.451  -3.385   1.569  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.578  -4.270   0.466  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.184  -4.277  -0.994  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.512  -4.328  -1.765  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.533  -5.621  -1.253  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.482  -4.453   1.388  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.636  -5.547   2.381  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.291  -3.735   1.498  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.965  -3.229   2.640  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.257  -3.428   0.463  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.372  -1.957   0.238  0.00  0.00           C+0
HETATM   34  S   UNK     0      -0.146  -1.105   1.751  0.00  0.00           S+0
HETATM   35  S   UNK     0       0.521   0.915   1.709  0.00  0.00           S+0
HETATM   36  C   UNK     0       0.692   1.395  -0.035  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.488   2.881  -0.247  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.584   2.995  -1.267  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.193   2.863  -2.480  0.00  0.00           O+0
HETATM   40  N   UNK     0      -1.960   3.231  -1.008  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.653   4.050  -1.984  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.695   2.708   0.116  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.301   3.709   1.027  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.310   4.635   0.431  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.220   4.521   1.761  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.703   1.705  -0.385  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.607   1.348  -1.618  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.699   1.144   0.329  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.685   0.415   1.521  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.750  -0.634   1.420  0.00  0.00           C+0
HETATM   51  N   UNK     0      -6.774  -0.233   0.444  0.00  0.00           N+0
HETATM   52  C   UNK     0      -8.121  -0.204   0.846  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.377  -0.540   2.058  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.242   0.169   0.016  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.038   0.657  -1.246  0.00  0.00           C+0
HETATM   56  N   UNK     0     -10.052   1.006  -2.068  0.00  0.00           N+0
HETATM   57  C   UNK     0     -11.327   0.872  -1.639  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.385   1.222  -2.468  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.689   1.087  -2.042  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.940   0.593  -0.765  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.867   0.256   0.030  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.549   0.380  -0.367  0.00  0.00           C+0
HETATM   63  N   UNK     0     -10.516   0.035   0.445  0.00  0.00           N+0
HETATM   64  C   UNK     0      -5.295  -2.013   1.157  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.854  -2.894   1.940  0.00  0.00           O+0
HETATM   66  N   UNK     0      -4.384  -2.496   0.217  0.00  0.00           N+0
HETATM   67  C   UNK     0      -2.964  -2.265   0.079  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.585  -2.663  -1.343  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.204  -3.065   1.092  0.00  0.00           C+0
HETATM   70  O   UNK     0      -2.743  -3.019   2.268  0.00  0.00           O+0
HETATM   71  N   UNK     0      -1.063  -3.817   0.974  0.00  0.00           N+0
HETATM   72  C   UNK     0      -1.084  -5.227   1.417  0.00  0.00           C+0
HETATM   73  N   UNK     0       1.700   3.555  -0.662  0.00  0.00           N+0
HETATM   74  C   UNK     0       1.536   4.495  -1.798  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.981   3.398  -0.082  0.00  0.00           C+0
HETATM   76  O   UNK     0       3.957   3.547  -0.862  0.00  0.00           O+0
HETATM   77  H   UNK     0       5.171   4.017   1.457  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.173   4.096   2.936  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.760   5.197   1.527  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.324   3.241   1.954  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.477   1.958   2.582  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.150   0.928  -1.147  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.525  -0.149   0.460  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.402   2.561  -2.776  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.828   2.046  -1.773  0.00  0.00           H+0
HETATM   86  H   UNK     0      14.162   0.744  -0.075  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.981  -0.630   1.516  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.467  -0.759   1.468  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.966  -1.441  -1.470  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.248  -1.108  -1.268  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.207  -5.227   0.511  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.649  -3.415  -1.350  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.396  -4.012  -2.807  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.821  -5.391  -1.781  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.305  -3.790  -1.199  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.271  -6.440  -1.278  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.951  -5.515  -2.192  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.798  -5.864  -0.456  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.715  -5.735   2.572  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.209  -5.242   3.364  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.198  -6.478   2.036  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.382  -3.931  -0.481  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.484  -1.756   0.165  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.041  -1.560  -0.679  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.099   0.796  -0.585  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.640   1.045  -0.462  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.177   3.332   0.720  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.323   5.130  -1.917  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.735   3.935  -1.999  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.228   3.743  -2.996  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.005   2.082   0.745  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.833   3.184   1.876  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.889   5.457  -0.174  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.115   4.055  -0.088  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.888   5.183   1.246  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.525   5.017   1.085  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.692   5.219   2.466  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.604   3.823   2.404  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.714   0.080   1.877  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.995   1.186   2.317  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.296  -0.594   2.422  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.521   0.026  -0.527  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.042   0.780  -1.627  0.00  0.00           H+0
HETATM  124  H   UNK     0     -12.222   1.606  -3.463  0.00  0.00           H+0
HETATM  125  H   UNK     0     -14.517   1.355  -2.678  0.00  0.00           H+0
HETATM  126  H   UNK     0     -14.965   0.495  -0.448  0.00  0.00           H+0
HETATM  127  H   UNK     0     -13.058  -0.128   1.017  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.802  -3.165  -0.521  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.783  -1.198   0.166  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.739  -3.361  -1.382  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.429  -1.755  -1.921  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.457  -3.193  -1.815  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.972  -5.505   1.977  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.223  -5.311   2.113  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.011  -5.907   0.543  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.526   4.933  -1.751  0.00  0.00           H+0
HETATM  137  H   UNK     0       2.233   5.358  -1.709  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.797   4.016  -2.759  0.00  0.00           H+0
CONECT    1    2   77   78   79                                             
CONECT    2    1    3   75   80                                             
CONECT    3    2    4   81                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20   82                                             
CONECT    7    6    8   83                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   84                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   85                                                  
CONECT   15   14   16   86                                                  
CONECT   16   15   17   87                                                  
CONECT   17   16   18   88                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   10                                                       
CONECT   20    6   21   89   90                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28   91                                             
CONECT   25   24   26   27   92                                             
CONECT   26   25   93   94   95                                             
CONECT   27   25   96   97   98                                             
CONECT   28   24   29   30                                                  
CONECT   29   28   99  100  101                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   71  102                                             
CONECT   33   32   34  103  104                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37  105  106                                             
CONECT   37   36   38   73  107                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40  108  109  110                                             
CONECT   42   40   43   46  111                                             
CONECT   43   42   44   45  112                                             
CONECT   44   43  113  114  115                                             
CONECT   45   43  116  117  118                                             
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50  119  120                                             
CONECT   50   49   51   64  121                                             
CONECT   51   50   52  122                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   63                                                  
CONECT   55   54   56  123                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59  124                                                  
CONECT   59   58   60  125                                                  
CONECT   60   59   61  126                                                  
CONECT   61   60   62  127                                                  
CONECT   62   61   63   57                                                  
CONECT   63   62   54                                                       
CONECT   64   50   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67  128                                                  
CONECT   67   66   68   69  129                                             
CONECT   68   67  130  131  132                                             
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   32                                                  
CONECT   72   71  133  134  135                                             
CONECT   73   37   74   75                                                  
CONECT   74   73  136  137  138                                             
CONECT   75   73   76    2                                                  
CONECT   76   75                                                            
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    2                                                            
CONECT   81    3                                                            
CONECT   82    6                                                            
CONECT   83    7                                                            
CONECT   84   11                                                            
CONECT   85   14                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   17                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   29                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   55                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   60                                                            
CONECT  127   61                                                            
CONECT  128   66                                                            
CONECT  129   67                                                            
CONECT  130   68                                                            
CONECT  131   68                                                            
CONECT  132   68                                                            
CONECT  133   72                                                            
CONECT  134   72                                                            
CONECT  135   72                                                            
CONECT  136   74                                                            
CONECT  137   74                                                            
CONECT  138   74                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  286    0
END
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3D PDB for NP0023529 (Triostin A)

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SMILES for NP0023529 (Triostin A)
[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0023529 (Triostin A)
InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28+,35+,36-,37+,38-,39-,40-/m0/s1
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Synonyms
ValueSource
N-(6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triaconta-5,18-dien-7-yl)quinoxaline-2-carboximidateGenerator
Chemical FormulaC50H62N12O12S2
Average Mass1087.2400 Da
Monoisotopic Mass1086.40516 Da
IUPAC NameN-[(1S,4S,7S,11S,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
Traditional NameN-[(1S,4S,7S,11S,14R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
CAS Registry NumberNot Available
SMILES
CC(C)C1N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)NC(=O)C(COC1=O)NC(=O)C1=NC3=CC=CC=C3N=C1)C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)C1=NC3=CC=CC=C3N=C1)C(=O)NC(C)C(=O)N2C
InChI Identifier
InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)
InChI KeyGULVULFEAVZHHC-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
Streptomyces echinatusLOTUS Database
Streptomyces griseovariabilisBacteria
Streptomyces lasaliensisBacteria
Streptomyces S-2-210Bacteria
Streptomyces triostinicusLOTUS Database
Unknown-fungus sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP2.39ALOGPS
logP0.082ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.63ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area301.8 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity274.61 m³·mol⁻¹ChemAxon
Polarizability112.58 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA013641  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID280036  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound316447  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Otsuka H, Shoji J, Kawano K, Kyogoku Y: Structure confirmation of triostin a by 1H and 13C magnetic resonance. J Antibiot (Tokyo). 1976 Jan;29(1):107-10. doi: 10.7164/antibiotics.29.107. [PubMed:931789  ]