NP-MRD: Showing NP-Card for Chaetocochin I (NP0014370)

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Record Information

Version

2.0

Created at

2021-01-05 23:33:35 UTC

Updated at

2021-07-15 17:17:07 UTC

NP-MRD ID

NP0014370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaetocochin I

Provided By

NPAtlas

Description

Chaetocochin I is found in Chaetomium globosum. Chaetocochin I was first documented in 2015 (PMID: 26125976). Based on a literature review very few articles have been published on (1S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]Decan-1-yl]methyl}-1H-indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]Nonadeca-4,6,8-triene-13,18-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

 80 88  0  0  0  0            999 V2000
    5.2781    0.3837   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.2526    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.2377    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.0456   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.4423    1.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7106    0.2308    1.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8571   -0.6756    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -0.7183    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -1.6564    0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -1.9448   -0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2648   -0.5340   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0339    0.6991   -2.8794 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8133    2.5393    0.7624 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    4.1263   -0.3668 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    4.9073    0.6268 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    3.7907    0.2024 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    2.1767    1.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4886    1.6782    1.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3424    0.4428    2.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9152    2.5850    3.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9394   -6.0202    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  1  6  0  0  0
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 32 33  2  0  0  0  0
  9 34  1  0  0  0  0
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M  END

     RDKit          3D

 80 88  0  0  0  0  0  0  0  0999 V2000
    5.2781    0.3837   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.2526    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.2377    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.0456   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.4423    1.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8571   -0.6756    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -0.7183    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -1.6564    0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -1.9448   -0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4783   -1.8279   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -0.5340   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2845    2.4439   -1.9469 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1387   -4.5671    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    2.8992   -4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    2.0691   -4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    3.4848   -3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -3.7467   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -4.4324   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -3.3367   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -1.5719    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.5367    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274    2.4071    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    0.4890    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    2.2853    4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    3.8865    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    3.1030    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 12 11  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
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 19 20  2  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
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  9 34  1  0
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 39  7  1  0
 22 10  1  0
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 37 73  1  0
 38 74  1  0
 45 75  1  0
 45 76  1  0
 46 77  1  0
 50 78  1  0
 50 79  1  0
 50 80  1  0
M  END


  Mrv1652307042107013D          

 80 88  0  0  0  0            999 V2000
    5.2781    0.3837   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.2526    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.2377    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.0456   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.4423    1.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7106    0.2308    1.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8571   -0.6756    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -0.7183    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -1.6564    0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -1.9448   -0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4783   -1.8279   -1.4959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2648   -0.5340   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9097   -1.0081   -2.2946 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0339    0.6991   -2.8794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    2.4439   -1.9469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    2.3444   -1.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0169    3.7496   -1.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6567    3.7932   -1.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    1.5434   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.1123    0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    0.1247   -0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.9077    0.5169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5109   -1.6333    0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -2.9726    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -3.9925    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -5.2083    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -5.3690    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -4.3814    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -3.1810    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    1.7095   -2.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    2.5959   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    0.3140   -2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.2553   -3.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -2.2514   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -3.2645   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -3.6387   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.0295   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -2.0283   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.6475    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    2.5393    0.7624 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233    4.1263   -0.3668 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    4.9073    0.6268 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    3.7907    0.2024 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    2.1767    1.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4886    1.6782    1.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3424    0.4428    2.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    2.3388    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.5850    3.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    2.2335    2.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    2.8939    3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -0.0596   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -0.4742   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0916    0.5610    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.2995    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.0586    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.6879   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2980    4.4350   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    4.1276   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0450   -0.5916    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -1.3057    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -3.8249    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394   -6.0202    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -6.3180    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -4.5671    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    2.8992   -4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    2.0691   -4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    3.4848   -3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -3.7467   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -4.4324   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -3.3367   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -1.5719    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.5367    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274    2.4071    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    0.4890    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    2.2853    4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    3.8865    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    3.1030    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  9 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 49 50  1  0  0  0  0
 44  2  1  0  0  0  0
 49  5  1  0  0  0  0
 39  7  1  0  0  0  0
 22 10  1  0  0  0  0
 29 24  1  0  0  0  0
 39 34  1  0  0  0  0
 29 10  1  0  0  0  0
 21 12  1  0  0  0  0
 32 12  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  8 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
 45 75  1  0  0  0  0
 45 76  1  0  0  0  0
 46 77  1  0  0  0  0
 50 78  1  0  0  0  0
 50 79  1  0  0  0  0
 50 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12SSS[C@]3(N(C1=O)[C@@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@@]1(N1C([H])=C(C4=C([H])C([H])=C([H])C([H])=C14)C([H])([H])[C@]14SSSS[C@](N(C1=O)C([H])([H])[H])(C(=O)N4C([H])([H])[H])C([H])([H])O[H])C3([H])[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N6O6S7/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-49-50-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,46-48-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s1

> <INCHI_KEY>
YISUSQYDZYMJHH-QBFIAXCUSA-N

> <FORMULA>
C31H30N6O6S7

> <MOLECULAR_WEIGHT>
807.04

> <EXACT_MASS>
806.027180928

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
77.53192351155457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}-1H-indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
5.408601863666668

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.770760052400629

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751896195719773

> <JCHEM_PKA_STRONGEST_BASIC>
1.0228485250524766

> <JCHEM_POLAR_SURFACE_AREA>
138.66000000000003

> <JCHEM_REFRACTIVITY>
199.82899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 88  0  0  0  0  0  0  0  0999 V2000
    5.2781    0.3837   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.2526    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.2377    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.0456   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.4423    1.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7106    0.2308    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -0.6756    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -0.7183    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -1.6564    0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -1.9448   -0.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4783   -1.8279   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -0.5340   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9097   -1.0081   -2.2946 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0339    0.6991   -2.8794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    2.4439   -1.9469 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    2.3444   -1.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.8933   -3.9925    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4023    2.5959   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    0.3140   -2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.2553   -3.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3090   -3.2645   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -3.6387   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -3.0295   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -2.0283   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.6475    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    2.5393    0.7624 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1766    3.7907    0.2024 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    2.1767    1.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4886    1.6782    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    0.4428    2.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    2.3388    2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.5850    3.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    2.2335    2.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    2.8939    3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -0.0596   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -0.4742   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    0.8871   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    0.5610    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -0.2995    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.0586    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.6879   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -2.7191   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    4.4350   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4685    4.2334   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -0.5916    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -1.3057    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -3.8249    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394   -6.0202    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -6.3180    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -4.5671    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    2.8992   -4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    2.0691   -4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    3.4848   -3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -3.7467   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -4.4324   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -3.3367   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -1.5719    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.5367    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274    2.4071    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    0.4890    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    2.2853    4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    3.8865    3.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    3.1030    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
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  9 34  1  0
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 37 73  1  0
 38 74  1  0
 45 75  1  0
 45 76  1  0
 46 77  1  0
 50 78  1  0
 50 79  1  0
 50 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       5.278   0.384  -0.682  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.442   1.253   0.124  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.008   1.238   0.061  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.410   1.046  -1.054  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.191   1.442   1.267  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.711   0.231   1.967  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.857  -0.676   1.165  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.528  -0.718   1.140  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.909  -1.656   0.263  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.280  -1.945  -0.018  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.478  -1.828  -1.496  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.265  -0.534  -1.747  0.00  0.00           C+0
HETATM   13  S   UNK     0      -4.910  -1.008  -2.295  0.00  0.00           S+0
HETATM   14  S   UNK     0      -6.034   0.699  -2.879  0.00  0.00           S+0
HETATM   15  S   UNK     0      -5.285   2.444  -1.947  0.00  0.00           S+0
HETATM   16  C   UNK     0      -3.522   2.344  -1.619  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.017   3.750  -1.393  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.657   3.793  -1.105  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.211   1.543  -0.391  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.932   2.112   0.696  0.00  0.00           O+0
HETATM   21  N   UNK     0      -3.233   0.125  -0.464  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.233  -0.908   0.517  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.511  -1.633   0.415  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.142  -2.973   0.820  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.893  -3.993   1.383  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.346  -5.208   1.727  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.000  -5.369   1.483  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.218  -4.381   0.925  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.804  -3.181   0.595  0.00  0.00           C+0
HETATM   30  N   UNK     0      -2.826   1.710  -2.739  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.402   2.596  -3.828  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.579   0.314  -2.756  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.814  -0.255  -3.573  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.156  -2.251  -0.305  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.309  -3.264  -1.245  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.580  -3.639  -1.599  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.692  -3.030  -1.038  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.546  -2.028  -0.108  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.267  -1.648   0.250  0.00  0.00           C+0
HETATM   40  S   UNK     0       0.813   2.539   0.762  0.00  0.00           S+0
HETATM   41  S   UNK     0       1.723   4.126  -0.367  0.00  0.00           S+0
HETATM   42  S   UNK     0       3.409   4.907   0.627  0.00  0.00           S+0
HETATM   43  S   UNK     0       5.177   3.791   0.202  0.00  0.00           S+0
HETATM   44  C   UNK     0       5.129   2.177   1.028  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.489   1.678   1.386  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.342   0.443   2.014  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.328   2.339   2.258  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.915   2.585   3.362  0.00  0.00           O+0
HETATM   49  N   UNK     0       2.926   2.233   2.272  0.00  0.00           N+0
HETATM   50  C   UNK     0       2.114   2.894   3.276  0.00  0.00           C+0
HETATM   51  H   UNK     0       4.695  -0.060  -1.518  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.557  -0.474  -0.026  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.141   0.887  -1.121  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.092   0.561   2.827  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.602  -0.300   2.368  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.118  -0.059   1.765  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.495  -1.688  -2.048  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.995  -2.719  -1.861  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.298   4.435  -2.212  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.559   4.128  -0.489  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.468   4.233  -0.216  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.045  -0.592   1.550  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.438  -1.306   0.138  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.958  -3.825   1.560  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.939  -6.020   2.175  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.514  -6.318   1.739  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.139  -4.567   0.761  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.256   2.899  -4.465  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.660   2.069  -4.492  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.854   3.485  -3.425  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.574  -3.747  -1.666  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.693  -4.432  -2.336  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.701  -3.337  -1.327  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.404  -1.572   0.324  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.158   1.537   0.523  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.927   2.407   2.113  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.842   0.489   2.857  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.068   2.285   4.221  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.544   3.886   3.575  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.099   3.103   2.881  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   40   49                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8   39                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   22   29                                             
CONECT   11   10   12   57   58                                             
CONECT   12   11   13   21   32                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19   30                                             
CONECT   17   16   18   59   60                                             
CONECT   18   17   61                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   12                                                  
CONECT   22   21   23   10   62                                             
CONECT   23   22   24   63                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   29   67                                                  
CONECT   29   28   24   10                                                  
CONECT   30   16   31   32                                                  
CONECT   31   30   68   69   70                                             
CONECT   32   30   33   12                                                  
CONECT   33   32                                                            
CONECT   34    9   35   39                                                  
CONECT   35   34   36   71                                                  
CONECT   36   35   37   72                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   39   74                                                  
CONECT   39   38    7   34                                                  
CONECT   40    5   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47    2                                             
CONECT   45   44   46   75   76                                             
CONECT   46   45   77                                                       
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50    5                                                  
CONECT   50   49   78   79   80                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   45                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   50                                                            
CONECT   79   50                                                            
CONECT   80   50                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  176    0
END

RDKit          3D

80 88  0  0  0  0  0  0  0  0999 V2000
    5.2781    0.3837   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.2526    0.1236 N   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

Not Available

Chemical Formula

C₃₁H₃₀N₆O₆S₇

Average Mass

807.0400 Da

Monoisotopic Mass

806.02718 Da

IUPAC Name

(1S,3S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}-1H-indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

Traditional Name

(1S,3S,11R,14S)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}indol-1-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@@]23CC4([C@H](NC5=CC=CC=C45)N2C(=O)[C@]1(CO)SSS3)N1C=C(C[C@]23SSSS[C@](CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C31H30N6O6S7/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-49-50-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,46-48-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27?,28+,29+,30+,31+/m1/s1

InChI Key

YISUSQYDZYMJHH-QBFIAXCUSA-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
Chaetomium globosum	NPAtlas	26125976

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	3.18	ALOGPS
logP	5.41	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	1.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	199.83 m³·mol⁻¹	ChemAxon
Polarizability	77.53 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010100

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441109

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu GB, He G, Bai HH, Yang T, Zhang GL, Wu LW, Li GY: Indole Alkaloids from Chaetomium globosum. J Nat Prod. 2015 Jul 24;78(7):1479-85. doi: 10.1021/np5007235. Epub 2015 Jun 30. [PubMed:26125976 ]

Showing NP-Card for Chaetocochin I (NP0014370)

MOL for NP0014370 (Chaetocochin I)

3D MOL for NP0014370 (Chaetocochin I)

3D SDF for NP0014370 (Chaetocochin I)

3D-SDF for NP0014370 (Chaetocochin I)

PDB for NP0014370 (Chaetocochin I)

3D PDB for NP0014370 (Chaetocochin I)

SMILES for NP0014370 (Chaetocochin I)

INCHI for NP0014370 (Chaetocochin I)

Structure for NP0014370 (Chaetocochin I)

3D Structure for NP0014370 (Chaetocochin I)