NP-MRD: Showing NP-Card for Dechdigliotoxin C (NP0020749)

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Record Information

Version

1.0

Created at

2021-01-06 06:07:22 UTC

Updated at

2021-07-15 17:34:30 UTC

NP-MRD ID

NP0020749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dechdigliotoxin C

Provided By

NPAtlas

Description

Dechdigliotoxin C is found in Aspergillus cejpii and Dichotomomyces. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on Dechdigliotoxin C (PMID: 31652800) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

 82 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -4.5553    4.4042    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    2.4521   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    1.7164   -4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    2.3350   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    3.4753   -4.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    0.9016    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -3.4590   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.3192   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -2.8618   -3.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.7764   -4.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -4.6050   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -4.4815   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -4.9409   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -1.5836   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  6
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 17 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48  5  1  0
 48  9  1  0
 47 11  1  0
 34 22  1  0
 43 22  1  0
 33 24  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  1
  6 53  1  0
  7 54  1  0
  8 55  1  0
 10 56  1  0
 10 57  1  0
 12 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  6
 31 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  1
 38 75  1  0
 39 76  1  0
 39 77  1  0
 40 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 48 82  1  6
M  END


  Mrv1652307042107533D          

 82 87  0  0  0  0            999 V2000
    5.1143   -3.2083    4.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -2.0817    3.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -1.0149    3.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -2.1095    1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552   -0.9685    0.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2123   -1.2008    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5853   -0.8133   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -0.1197   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.0798   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.7530   -1.8449 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6898    1.3816   -0.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5526    2.4165   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.9984   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    2.6694   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    1.8042    0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.8401    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.5223    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7001    0.7421    2.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6487   -0.4116    3.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.6495   -0.0634 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.0524   -0.6533 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.7538    0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6285   -0.3511    1.7457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0831    1.0778    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    2.1678    2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    3.4245    1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    3.4574    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    2.2596   -0.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0712    2.2860   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    2.5201   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    2.5183   -3.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210    2.7224   -2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.0192    0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7380   -0.1954   -0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.8942   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390   -0.4671   -1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -2.1487   -1.7903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0629   -2.9629   -2.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.8997   -3.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2716   -1.1671   -3.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -2.8904   -0.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -4.3138   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -2.2388    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.8881    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    0.2058    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.0869    2.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2671    0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -0.5866   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9923   -3.4325    4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -2.8350    4.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -4.1303    3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -0.1580    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   -1.7323    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931   -0.9739   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    0.2276   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.0080   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    1.5283   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390    2.7683   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    3.1723    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    3.7586    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    2.4601    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    1.4815    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.2132    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.1966    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -0.8917    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -0.5643    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.1155    3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    4.2817    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    4.4042    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    2.4521   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    1.7164   -4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    2.3350   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    3.4753   -4.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    0.9016    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -3.4590   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.3192   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -2.8618   -3.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.7764   -4.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -4.6050   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -4.4815   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -4.9409   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -1.5836   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 17 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48  5  1  0  0  0  0
 48  9  1  0  0  0  0
 47 11  1  0  0  0  0
 34 22  1  0  0  0  0
 43 22  1  0  0  0  0
 33 24  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  1  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 12 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 74  1  1  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 40 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 48 82  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0020749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[H])N(C(=O)[C@@]2(SS[C@@]3(N(C(=O)[C@@]4(O[H])N(C3=O)[C@@]3([H])C(=C([H])C([H])=C([H])[C@]3([H])OC(=O)C([H])([H])[H])C4([H])[H])C([H])([H])[H])C([H])([H])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/C30H34N4O12S2/c1-15(37)45-19-9-5-7-17-11-27(43)23(39)32(4)30(14-36,26(42)33(27)21(17)19)48-47-29-12-18-8-6-10-20(46-16(2)38)22(18)34(29)24(40)28(44,13-35)31(3)25(29)41/h5-10,19-22,35-36,43-44H,11-14H2,1-4H3/t19-,20-,21-,22-,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
WVTULHPNOIFRDP-RSFWPRNLSA-N

> <FORMULA>
C30H34N4O12S2

> <MOLECULAR_WEIGHT>
706.74

> <EXACT_MASS>
706.161464899

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.97551670936585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5aS,6S,10aR)-3-{[(3S,5aS,6S,10aR)-6-(acetyloxy)-3-hydroxy-3-(hydroxymethyl)-2-methyl-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>
0.39

> <JCHEM_LOGP>
-1.387140739999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.159395473668638

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.340071801567975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.195980574157975

> <JCHEM_POLAR_SURFACE_AREA>
214.76

> <JCHEM_REFRACTIVITY>
171.22040000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5aS,6S,10aR)-3-{[(3S,5aS,6S,10aR)-6-(acetyloxy)-3-hydroxy-3-(hydroxymethyl)-2-methyl-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

 82 87  0  0  0  0  0  0  0  0999 V2000
    5.1143   -3.2083    4.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -2.0817    3.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -1.0149    3.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -2.1095    1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552   -0.9685    0.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2123   -1.2008    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5853   -0.8133   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -0.1197   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.0798   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.7530   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.3816   -0.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5526    2.4165   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.9984   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    2.6694   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    1.8042    0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.8401    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.5223    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7001    0.7421    2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -0.4116    3.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -0.6495   -0.0634 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.0524   -0.6533 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.7538    0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6285   -0.3511    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    1.0778    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    2.1678    2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    3.4245    1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    3.4574    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    2.2596   -0.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0712    2.2860   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    2.5201   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    2.5183   -3.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210    2.7224   -2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.0192    0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7380   -0.1954   -0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.8942   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390   -0.4671   -1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -2.1487   -1.7903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0629   -2.9629   -2.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.8997   -3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -1.1671   -3.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -2.8904   -0.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -4.3138   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -2.2388    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.8881    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    0.2058    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.0869    2.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2671    0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -0.5866   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9923   -3.4325    4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -2.8350    4.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468   -4.1303    3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -0.1580    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   -1.7323    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931   -0.9739   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    0.2276   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.0080   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    1.5283   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390    2.7683   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    3.1723    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    3.7586    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    2.4601    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    1.4815    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    1.2132    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.1966    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590   -0.8917    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -0.5643    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    2.1155    3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    4.2817    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    4.4042    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    2.4521   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    1.7164   -4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    2.3350   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    3.4753   -4.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    0.9016    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -3.4590   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.3192   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -2.8618   -3.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.7764   -4.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369   -4.6050   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -4.4815   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -4.9409   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -1.5836   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  6
 20 21  1  0
 22 21  1  6
 22 23  1  0
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 24 25  2  0
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 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  6
 37 39  1  0
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 37 41  1  0
 41 42  1  0
 41 43  1  0
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 34 22  1  0
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 33 24  1  0
  1 49  1  0
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  1 51  1  0
  5 52  1  1
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 12 58  1  0
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 27 69  1  0
 28 70  1  6
 31 71  1  0
 31 72  1  0
 31 73  1  0
 33 74  1  1
 38 75  1  0
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 40 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
 48 82  1  6
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       5.114  -3.208   4.009  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.486  -2.082   3.122  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.832  -1.015   3.696  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.482  -2.110   1.749  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.855  -0.969   0.949  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.212  -1.201   0.413  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.585  -0.813  -0.768  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.615  -0.120  -1.635  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.407   0.080  -1.240  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.200   0.753  -1.845  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.690   1.382  -0.544  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.553   2.417  -0.148  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.366   1.998  -0.692  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.100   2.669  -1.708  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.421   1.804   0.348  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.488   2.840   0.715  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.377   0.522   1.073  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.700   0.742   2.367  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.649  -0.412   3.154  0.00  0.00           O+0
HETATM   20  S   UNK     0       0.703  -0.650  -0.063  0.00  0.00           S+0
HETATM   21  S   UNK     0      -1.200  -0.052  -0.653  0.00  0.00           S+0
HETATM   22  C   UNK     0      -2.468  -0.754   0.313  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.628  -0.351   1.746  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.083   1.078   1.644  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.073   2.168   2.349  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.642   3.425   1.805  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.130   3.457   0.596  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.096   2.260  -0.239  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.071   2.286  -1.271  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.805   2.520  -2.598  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.929   2.518  -3.571  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.621   2.722  -2.907  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.020   1.019   0.497  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.738  -0.195  -0.211  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.436  -0.894  -1.223  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.539  -0.467  -1.685  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.922  -2.149  -1.790  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.063  -2.963  -2.029  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.329  -1.900  -3.158  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.272  -1.167  -3.882  0.00  0.00           O+0
HETATM   41  N   UNK     0      -3.094  -2.890  -0.904  0.00  0.00           N+0
HETATM   42  C   UNK     0      -2.816  -4.314  -1.102  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.513  -2.239   0.215  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.019  -2.888   1.155  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.821   0.206   1.412  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.105  -0.087   2.571  0.00  0.00           O+0
HETATM   47  N   UNK     0       3.760   0.267   0.369  0.00  0.00           N+0
HETATM   48  C   UNK     0       4.866  -0.587  -0.027  0.00  0.00           C+0
HETATM   49  H   UNK     0       5.992  -3.433   4.681  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.322  -2.835   4.712  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.847  -4.130   3.493  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.049  -0.158   1.745  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.946  -1.732   1.056  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.593  -0.974  -1.163  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.921   0.228  -2.620  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.478  -0.008  -2.137  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.443   1.528  -2.560  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.939   2.768  -0.982  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.641   3.172   1.783  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.626   3.759   0.115  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.558   2.460   0.602  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.331   1.482   2.953  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.275   1.213   2.287  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.458  -1.197   2.593  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.559  -0.892   2.108  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.864  -0.564   2.441  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.633   2.115   3.342  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.618   4.282   2.475  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.555   4.404   0.246  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.117   2.452  -0.836  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.760   1.716  -4.324  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.893   2.335  -3.102  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.906   3.475  -4.145  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.088   0.902   0.972  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.317  -3.459  -1.209  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.417  -1.319  -3.063  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.205  -2.862  -3.694  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.958  -1.776  -4.258  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.137  -4.605  -2.123  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.720  -4.481  -1.060  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.270  -4.941  -0.309  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.386  -1.584  -0.392  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48   52                                             
CONECT    6    5    7   53                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   55                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   13   47                                             
CONECT   12   11   58                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   59   60   61                                             
CONECT   17   15   18   20   45                                             
CONECT   18   17   19   62   63                                             
CONECT   19   18   64                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34   43                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   25   33                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   68                                                  
CONECT   27   26   28   69                                                  
CONECT   28   27   29   33   70                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   71   72   73                                             
CONECT   32   30                                                            
CONECT   33   28   34   24   74                                             
CONECT   34   33   35   22                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   41                                             
CONECT   38   37   75                                                       
CONECT   39   37   40   76   77                                             
CONECT   40   39   78                                                       
CONECT   41   37   42   43                                                  
CONECT   42   41   79   80   81                                             
CONECT   43   41   44   22                                                  
CONECT   44   43                                                            
CONECT   45   17   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   11                                                  
CONECT   48   47    5    9   82                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   12                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   48                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

RDKit          3D

82 87  0  0  0  0  0  0  0  0999 V2000
    5.1143   -3.2083    4.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -2.0817    3.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -1.0149    3.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -2.1095    1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552   -0.9685    0.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2123   -1.2008    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5853   -0.8133   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -0.1197   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.0798   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.7530   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.3816   -0.5439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5526    2.4165   -0.1484 O   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-(acetyloxy)-3-hydroxy-3-(hydroxymethyl)-2-methyl-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-(acetyloxy)-3-hydroxy-3-(hydroxymethyl)-2-methyl-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-(acetyloxy)-3-hydroxy-3-(hydroxymethyl)-2-methyl-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

C₃₀H₃₄N₄O₁₂S₂

Average Mass

706.7400 Da

Monoisotopic Mass

706.16146 Da

IUPAC Name

(3S,5aS,6S,10aR)-3-{[(3S,5aS,6S,10aR)-6-(acetyloxy)-3-hydroxy-3-(hydroxymethyl)-2-methyl-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-(acetyloxy)-3-hydroxy-3-(hydroxymethyl)-2-methyl-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

CN1C(=O)[C@@]2(CC3=CC=C[C@H](OC(C)=O)[C@H]3N2C(=O)[C@@]1(O)CO)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/C30H34N4O12S2/c1-15(37)45-19-9-5-7-17-11-27(43)23(39)32(4)30(14-36,26(42)33(27)21(17)19)48-47-29-12-18-8-6-10-20(46-16(2)38)22(18)34(29)24(40)28(44,13-35)31(3)25(29)41/h5-10,19-22,35-36,43-44H,11-14H2,1-4H3/t19-,20-,21-,22-,27+,28-,29+,30-/m0/s1

InChI Key

WVTULHPNOIFRDP-RSFWPRNLSA-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	0.39	ALOGPS
logP	-1.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	214.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.22 m³·mol⁻¹	ChemAxon
Polarizability	66.98 Å³	ChemAxon
Number of Rings	6	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

NPA026670

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81361117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683092

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 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Dechdigliotoxin C (NP0020749)

MOL for NP0020749 (Dechdigliotoxin C)

3D MOL for NP0020749 (Dechdigliotoxin C)

3D SDF for NP0020749 (Dechdigliotoxin C)

3D-SDF for NP0020749 (Dechdigliotoxin C)

PDB for NP0020749 (Dechdigliotoxin C)

3D PDB for NP0020749 (Dechdigliotoxin C)

SMILES for NP0020749 (Dechdigliotoxin C)

INCHI for NP0020749 (Dechdigliotoxin C)

Structure for NP0020749 (Dechdigliotoxin C)

3D Structure for NP0020749 (Dechdigliotoxin C)