NP-MRD: Showing NP-Card for Dechdigliotoxin B (NP0020748)

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Record Information

Version

1.0

Created at

2021-01-06 06:07:20 UTC

Updated at

2021-07-15 17:34:29 UTC

NP-MRD ID

NP0020748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dechdigliotoxin B

Provided By

NPAtlas

Description

Dechdigliotoxin B is found in Aspergillus cejpii and Dichotomomyces. It was first documented in 2019 (PMID: 31652800). Based on a literature review very few articles have been published on Dechdigliotoxin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

 80 85  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    5.2029   -3.8136   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -2.3264   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -2.3798    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.6742   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -2.3288   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    2.6728    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    3.8692    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    4.0696    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 27 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 17 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45  3  1  0
 17  8  1  0
 41 20  1  0
 14  9  1  0
 37 25  1  0
 31 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  9 53  1  6
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 16 59  1  0
 16 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 26 64  1  1
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  6
 34 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 46 78  1  0
 46 79  1  0
 46 80  1  0
M  END


  Mrv1652307042107533D          

 80 85  0  0  0  0            999 V2000
   -5.7690    4.7145    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    3.1325    0.4343 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    1.9219    1.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1785    1.6623    2.5583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4547    1.0918    2.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    0.6455    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -0.2043    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.3861   -0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592   -0.2789   -1.9754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7577   -0.3733   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.4328   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -2.6252   -3.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -2.6401   -2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -1.5106   -2.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2167   -1.3227   -2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.9606   -2.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6048    0.9086   -0.6821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6210   -0.2971    0.1798 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.1823    0.5211 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.3875   -0.7125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4117    0.2220   -2.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4443    1.6169   -2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -0.0607   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    1.1394    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -1.0543   -0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -1.3501    0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8491   -2.2897   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254   -2.1776   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472   -1.1033    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   -0.2427    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -0.2394    1.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4025   -0.2486    2.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.7949    3.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    0.7279    4.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.8053    2.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -3.1679   -0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9281   -2.0365   -1.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5668   -1.6055   -2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.5087   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -3.4827   -2.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.8355   -0.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -2.5916   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    2.2436   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    3.1229   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    2.5084    1.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    3.3720    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5820    5.3879    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    5.2158    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    4.5874    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638    0.9835    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    2.6087    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980    1.4616    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    0.4482   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -1.4235   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -3.5032   -3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -3.5363   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -1.8752   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.9064   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.7501   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    1.1701   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -0.0531   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -0.1955   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.9375   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -2.0139    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979   -2.9039   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9187   -1.0589    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    0.5452    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    0.7587    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    0.7314    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -0.2289    5.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.6114    5.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -3.6796    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -3.8136   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -2.3264   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -2.3798    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.6742   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -2.3288   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    2.6728    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    3.8692    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    4.0696    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45  3  1  0  0  0  0
 17  8  1  0  0  0  0
 41 20  1  0  0  0  0
 14  9  1  0  0  0  0
 37 25  1  0  0  0  0
 31 26  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  9 53  1  6  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  1  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 26 64  1  1  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  6  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 38 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 46 78  1  0  0  0  0
 46 79  1  0  0  0  0
 46 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(SS[C@@]23N(C(=O)[C@](SC([H])([H])[H])(N(C2=O)C([H])([H])[H])C([H])([H])O[H])[C@@]2([H])C(=C([H])C([H])=C([H])[C@]2([H])O[H])C3([H])[H])N(C(=O)[C@@]2(O[H])N(C1=O)[C@@]1([H])C(=C([H])C([H])=C([H])[C@]1([H])OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N4O10S3/c1-15(36)43-19-10-6-8-16-11-26(42)22(38)30(2)29(14-35,25(41)32(26)21(16)19)46-45-27-12-17-7-5-9-18(37)20(17)33(27)24(40)28(13-34,44-4)31(3)23(27)39/h5-10,18-21,34-35,37,42H,11-14H2,1-4H3/t18-,19-,20-,21-,26+,27+,28-,29-/m0/s1

> <INCHI_KEY>
PHCFMFOYPKZIBZ-ZZUVUVCTSA-N

> <FORMULA>
C29H34N4O10S3

> <MOLECULAR_WEIGHT>
694.79

> <EXACT_MASS>
694.143706833

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
66.18947099204703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5aS,6S,10aR)-3-{[(3S,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1,4-dioxo-1H,2H,3H,4H,5aH,6H,10H,10aH-pyrazino[1,2-a]indol-10a-yl]disulfanyl}-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1H,2H,3H,4H,5aH,6H,10H,10aH-pyrazino[1,2-a]indol-6-yl acetate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.3974434729999988

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.656889102201852

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.069416193218334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1540189901827302

> <JCHEM_POLAR_SURFACE_AREA>
188.45999999999998

> <JCHEM_REFRACTIVITY>
172.84690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5aS,6S,10aR)-3-{[(3S,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1,4-dioxo-5aH,6H,10H-pyrazino[1,2-a]indol-10a-yl]disulfanyl}-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-5aH,6H,10H-pyrazino[1,2-a]indol-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -5.7690    4.7145    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    3.1325    0.4343 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    1.9219    1.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1785    1.6623    2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547    1.0918    2.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    0.6455    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -0.2043    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.3861   -0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592   -0.2789   -1.9754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7577   -0.3733   -2.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.4328   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -2.6252   -3.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -2.6401   -2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -1.5106   -2.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2167   -1.3227   -2.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.9606   -2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    0.9086   -0.6821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6210   -0.2971    0.1798 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.1823    0.5211 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.3875   -0.7125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4117    0.2220   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    1.6169   -2.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1305    1.1394    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4533    1.8053    2.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9281   -2.0365   -1.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5668   -1.6055   -2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.5087   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -3.4827   -2.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2893   -2.5916   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    2.2436   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    3.1229   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8868    3.3720    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5820    5.3879    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    5.2158    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    4.5874    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638    0.9835    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    2.6087    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980    1.4616    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    0.4482   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -1.4235   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -3.5032   -3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -3.5363   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -1.8752   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141   -0.9064   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.7501   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    1.1701   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -0.0531   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -0.1955   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.9375   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -2.0139    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979   -2.9039   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9187   -1.0589    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    0.5452    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    0.7587    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    0.7314    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -0.2289    5.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.6114    5.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -3.6796    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -3.8136   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -2.3264   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -2.3798    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.6742   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -2.3288   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    2.6728    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    3.8692    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    4.0696    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 27 36  1  0
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 37 38  1  6
 37 39  1  0
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 45 46  1  0
 45  3  1  0
 17  8  1  0
 41 20  1  0
 14  9  1  0
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 31 26  1  0
  1 47  1  0
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  4 50  1  0
  4 51  1  0
  5 52  1  0
  9 53  1  6
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 14 57  1  1
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 16 60  1  0
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 21 62  1  0
 22 63  1  0
 26 64  1  1
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 30 67  1  0
 31 68  1  6
 34 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 38 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 46 78  1  0
 46 79  1  0
 46 80  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      -5.769   4.715   1.274  0.00  0.00           C+0
HETATM    2  S   UNK     0      -5.882   3.132   0.434  0.00  0.00           S+0
HETATM    3  C   UNK     0      -4.701   1.922   1.150  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.178   1.662   2.558  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.455   1.092   2.489  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.794   0.646   0.388  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.630  -0.204   0.777  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.978   0.386  -0.734  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.159  -0.279  -1.975  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.758  -0.373  -2.550  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.307  -1.433  -3.135  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.136  -2.625  -3.258  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.339  -2.640  -2.765  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.933  -1.511  -2.064  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.217  -1.323  -2.640  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.245   0.961  -2.153  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.605   0.909  -0.682  0.00  0.00           C+0
HETATM   18  S   UNK     0      -1.621  -0.297   0.180  0.00  0.00           S+0
HETATM   19  S   UNK     0       0.367   0.182   0.521  0.00  0.00           S+0
HETATM   20  C   UNK     0       1.523  -0.388  -0.713  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.412   0.222  -2.068  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.444   1.617  -2.032  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.906  -0.061  -0.234  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.131   1.139   0.121  0.00  0.00           O+0
HETATM   25  N   UNK     0       3.897  -1.054  -0.187  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.956  -1.350   0.737  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.849  -2.290  -0.047  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.125  -2.178  -0.090  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.847  -1.103   0.613  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.134  -0.243   1.283  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.649  -0.239   1.399  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.402  -0.249   2.815  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.801   0.795   3.493  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.569   0.728   4.972  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.453   1.805   2.832  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.785  -3.168  -0.686  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.928  -2.037  -1.257  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.567  -1.605  -2.401  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.531  -2.509  -1.508  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.357  -3.483  -2.251  0.00  0.00           O+0
HETATM   41  N   UNK     0       1.446  -1.835  -0.893  0.00  0.00           N+0
HETATM   42  C   UNK     0       0.289  -2.592  -0.451  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.584   2.244  -0.045  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.843   3.123  -0.527  0.00  0.00           O+0
HETATM   45  N   UNK     0      -3.393   2.508   1.088  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.887   3.372   2.174  0.00  0.00           C+0
HETATM   47  H   UNK     0      -6.582   5.388   0.900  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.806   5.216   1.083  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.944   4.587   2.373  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.464   0.984   3.061  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.225   2.609   3.151  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.998   1.462   1.768  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.649   0.448  -2.736  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.276  -1.424  -3.543  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.723  -3.503  -3.776  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.976  -3.536  -2.861  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.167  -1.875  -1.015  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.114  -0.906  -3.532  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.890   1.750  -2.667  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.214   1.170  -2.353  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.374  -0.053  -2.614  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.590  -0.196  -2.672  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.199   1.938  -1.143  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.527  -2.014   1.573  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.698  -2.904  -0.667  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.919  -1.059   0.556  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.674   0.545   1.804  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.238   0.759   1.059  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.563   0.731   5.475  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.070  -0.229   5.242  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.001   1.611   5.269  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.187  -3.680   0.093  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.203  -3.814  -1.456  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.121  -2.326  -2.807  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.106  -2.380   0.640  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.454  -3.674  -0.532  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.630  -2.329  -0.989  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.392   2.673   2.906  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.686   3.869   2.721  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.141   4.070   1.733  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    6   45                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4   52                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   14   53                                             
CONECT   10    9   11   16                                                  
CONECT   11   10   12   54                                                  
CONECT   12   11   13   55                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15    9   57                                             
CONECT   15   14   58                                                       
CONECT   16   10   17   59   60                                             
CONECT   17   16   18   43    8                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23   41                                             
CONECT   21   20   22   61   62                                             
CONECT   22   21   63                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27   31   64                                             
CONECT   27   26   28   36                                                  
CONECT   28   27   29   65                                                  
CONECT   29   28   30   66                                                  
CONECT   30   29   31   67                                                  
CONECT   31   30   32   26   68                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   69   70   71                                             
CONECT   35   33                                                            
CONECT   36   27   37   72   73                                             
CONECT   37   36   38   39   25                                             
CONECT   38   37   74                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   20                                                  
CONECT   42   41   75   76   77                                             
CONECT   43   17   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46    3                                                  
CONECT   46   45   78   79   80                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
CONECT   75   42                                                            
CONECT   76   42                                                            
CONECT   77   42                                                            
CONECT   78   46                                                            
CONECT   79   46                                                            
CONECT   80   46                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -5.7690    4.7145    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    3.1325    0.4343 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    1.9219    1.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1785    1.6623    2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4547    1.0918    2.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    0.6455    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -0.2043    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.3861   -0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592   -0.2789   -1.9754 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3068   -1.4328   -3.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4117    0.2220   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1305    1.1394    0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4025   -0.2486    2.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.7949    3.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8868    3.3720    2.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S,5AS,6S,10ar)-3-{[(3S,5as,6S,10ar)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1,4-dioxo-1H,2H,3H,4H,5ah,6H,10H,10ah-pyrazino[1,2-a]indol-10a-yl]disulfanyl}-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1H,2H,3H,4H,5ah,6H,10H,10ah-pyrazino[1,2-a]indol-6-yl acetic acid	Generator
(3S,5AS,6S,10ar)-3-{[(3S,5as,6S,10ar)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulphanyl)-1,4-dioxo-1H,2H,3H,4H,5ah,6H,10H,10ah-pyrazino[1,2-a]indol-10a-yl]disulphanyl}-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1H,2H,3H,4H,5ah,6H,10H,10ah-pyrazino[1,2-a]indol-6-yl acetate	Generator
(3S,5AS,6S,10ar)-3-{[(3S,5as,6S,10ar)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulphanyl)-1,4-dioxo-1H,2H,3H,4H,5ah,6H,10H,10ah-pyrazino[1,2-a]indol-10a-yl]disulphanyl}-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1H,2H,3H,4H,5ah,6H,10H,10ah-pyrazino[1,2-a]indol-6-yl acetic acid	Generator

Chemical Formula

C₂₉H₃₄N₄O₁₀S₃

Average Mass

694.7900 Da

Monoisotopic Mass

694.14371 Da

IUPAC Name

(3S,5aS,6S,10aR)-3-{[(3S,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1,4-dioxo-1H,2H,3H,4H,5aH,6H,10H,10aH-pyrazino[1,2-a]indol-10a-yl]disulfanyl}-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-1H,2H,3H,4H,5aH,6H,10H,10aH-pyrazino[1,2-a]indol-6-yl acetate

Traditional Name

(3S,5aS,6S,10aR)-3-{[(3S,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-(methylsulfanyl)-1,4-dioxo-5aH,6H,10H-pyrazino[1,2-a]indol-10a-yl]disulfanyl}-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-5aH,6H,10H-pyrazino[1,2-a]indol-6-yl acetate

CAS Registry Number

Not Available

SMILES

CS[C@]1(CO)N(C)C(=O)[C@@]2(CC3=CC=C[C@H](O)[C@H]3N2C1=O)SS[C@]1(CO)N(C)C(=O)[C@]2(O)CC3=CC=C[C@H](OC(C)=O)[C@H]3N2C1=O

InChI Identifier

InChI=1S/C29H34N4O10S3/c1-15(36)43-19-10-6-8-16-11-26(42)22(38)30(2)29(14-35,25(41)32(26)21(16)19)46-45-27-12-17-7-5-9-18(37)20(17)33(27)24(40)28(13-34,44-4)31(3)23(27)39/h5-10,18-21,34-35,37,42H,11-14H2,1-4H3/t18-,19-,20-,21-,26+,27+,28-,29-/m0/s1

InChI Key

PHCFMFOYPKZIBZ-ZZUVUVCTSA-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
Aspergillus cejpii	LOTUS Database	35616633
Dichotomomyces	NPAtlas	31652800

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	0.36	ALOGPS
logP	-0.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.85 m³·mol⁻¹	ChemAxon
Polarizability	66.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026669

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81361116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu Z, Fan Z, Sun Z, Liu H, Zhang W: Dechdigliotoxins A-C, Three Novel Disulfide-Bridged Gliotoxin Dimers from Deep-Sea Sediment Derived Fungus Dichotomomyces cejpii. Mar Drugs. 2019 Oct 23;17(11). pii: md17110596. doi: 10.3390/md17110596. [PubMed:31652800 ]

Showing NP-Card for Dechdigliotoxin B (NP0020748)

MOL for NP0020748 (Dechdigliotoxin B)

3D MOL for NP0020748 (Dechdigliotoxin B)

3D SDF for NP0020748 (Dechdigliotoxin B)

3D-SDF for NP0020748 (Dechdigliotoxin B)

PDB for NP0020748 (Dechdigliotoxin B)

3D PDB for NP0020748 (Dechdigliotoxin B)

SMILES for NP0020748 (Dechdigliotoxin B)

INCHI for NP0020748 (Dechdigliotoxin B)

Structure for NP0020748 (Dechdigliotoxin B)

3D Structure for NP0020748 (Dechdigliotoxin B)