NP-MRD: Showing NP-Card for OSCT 3 (NP0036824)

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Record Information

Version

2.0

Created at

2021-06-20 19:53:48 UTC

Updated at

2021-06-30 00:08:41 UTC

NP-MRD ID

NP0036824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

OSCT 3

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2063169 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. OSCT 3 is found in Onychocola sclerotica. OSCT 3 was first documented in 2012 (Perez-Victoria, I., et al.). Based on a literature review very few articles have been published on CHEMBL2063169.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121533D          

 84 86  0  0  0  0            999 V2000
   -3.2383   -2.9852    4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -2.7616    2.7477 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9106   -1.0018   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    4.6360    0.5905   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -0.2275   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    2.2214   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    0.5694   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032    1.5118   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.7655    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -0.1313    3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.0230    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.0697    3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    2.4659    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.2676    4.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    3.8199    6.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    1.5479    7.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -0.2738    5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -3.4509    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -3.0086    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.0680    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
 12 13  2  0
 39 40  2  0
 13 14  1  0
 14 15  2  0
 29 30  1  0
 15 16  1  0
 16 11  2  0
 37 39  1  0
 31 32  2  0
 30 31  1  0
 32 33  1  0
  6  7  1  0
 33 34  2  0
 27 28  2  0
 34 35  1  0
 27 29  1  0
 35 36  2  0
 36 31  1  0
 21 22  1  0
  7  8  2  0
 29 37  1  0
 39  5  1  0
  5  6  1  0
 22 24  1  0
  5  3  1  0
 27 26  1  0
  3  4  1  0
 19 20  2  0
  3  2  1  0
 26 21  1  0
 22 23  1  0
 17 18  1  0
  5 50  1  6
 21 19  1  0
 29 74  1  1
  9 10  1  0
 21 63  1  1
 19 17  1  0
  9 52  1  1
 10 11  1  0
 37 38  1  0
  9 17  1  0
  2  1  1  0
 11 12  1  0
 24 25  1  0
  6 51  1  0
 26 73  1  0
 30 75  1  0
 30 76  1  0
 22 64  1  6
 24 68  1  0
 24 69  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 10 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  4 49  1  0
  2 44  1  0
  2 45  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
M  END


  Mrv1652306202121533D          

 84 86  0  0  0  0            999 V2000
   -3.2383   -2.9852    4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -2.7616    2.7477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9446   -1.3927    2.5965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9509   -0.2375    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -1.2565    1.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9179   -1.5493    0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.0018   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -1.4932   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.1303   -1.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7460    1.1975   -2.3121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0054    2.4920   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    2.6824   -3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    3.8640   -3.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    4.8668   -2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    4.6892   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    3.5075   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.3916   -2.3596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -1.3744   -3.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.0371   -2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.4090   -3.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.0023   -1.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3368    1.6817   -1.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4550    2.9904   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.7567   -1.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8626    1.3032   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.2170    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    0.7067    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    1.8837    1.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.3366    2.4513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6930   -0.1554    3.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5129    0.9577    4.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    2.2449    4.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    3.2703    5.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    3.0193    6.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.7429    6.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    0.7163    5.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.7048    1.8575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -2.6097    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -2.1856    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -3.3354    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -4.0044    4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657   -2.2987    4.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.8541    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -3.5680    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -2.8693    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -1.2907    3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341   -0.2128    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.3223    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.7275    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.2228    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -2.3847    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    0.5974   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.8067   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.4259   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.9068   -4.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    4.0011   -4.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    5.7869   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    5.4697   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    3.3845   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -1.0200   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -2.3244   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -1.5566   -4.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    1.7847   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.9584   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    3.5762   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    2.8011    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    3.6190   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5905   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -0.2275   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    2.2214   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    0.5694   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032    1.5118   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.7655    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -0.1313    3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.0230    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.0697    3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    2.4659    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.2676    4.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    3.8199    6.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    1.5479    7.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -0.2738    5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -3.4509    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -3.0086    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.0680    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
 12 13  2  0  0  0  0
 39 40  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 29 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 37 39  1  0  0  0  0
 31 32  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  1  0  0  0  0
 33 34  2  0  0  0  0
 27 28  2  0  0  0  0
 34 35  1  0  0  0  0
 27 29  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 21 22  1  0  0  0  0
  7  8  2  0  0  0  0
 29 37  1  0  0  0  0
 39  5  1  0  0  0  0
  5  6  1  0  0  0  0
 22 24  1  0  0  0  0
  5  3  1  0  0  0  0
 27 26  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  2  0  0  0  0
  3  2  1  0  0  0  0
 26 21  1  0  0  0  0
 22 23  1  0  0  0  0
 17 18  1  0  0  0  0
  5 50  1  6  0  0  0
 21 19  1  0  0  0  0
 29 74  1  1  0  0  0
  9 10  1  0  0  0  0
 21 63  1  1  0  0  0
 19 17  1  0  0  0  0
  9 52  1  1  0  0  0
 10 11  1  0  0  0  0
 37 38  1  0  0  0  0
  9 17  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  6 51  1  0  0  0  0
 26 73  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 22 64  1  6  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
  3 46  1  1  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N4O4/c1-7-21(3)27-31(39)35(5)26(20-24-17-13-10-14-18-24)30(38)34-28(22(4)8-2)32(40)36(6)25(29(37)33-27)19-23-15-11-9-12-16-23/h9-18,21-22,25-28H,7-8,19-20H2,1-6H3,(H,33,37)(H,34,38)/t21-,22-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
ZHRZJBVCMAGJJK-XGSSJENOSA-N

> <FORMULA>
C32H44N4O4

> <MOLECULAR_WEIGHT>
548.728

> <EXACT_MASS>
548.336255913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.2735742921309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S)-6,12-dibenzyl-3,9-bis[(2S)-butan-2-yl]-1,7-dimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.278056649999999

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.743936845750971

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.194560424505333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9768534805216187

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
155.4142

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S)-6,12-dibenzyl-3,9-bis[(2S)-butan-2-yl]-1,7-dimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
   -3.2383   -2.9852    4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -2.7616    2.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.3927    2.5965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9509   -0.2375    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -1.2565    1.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9179   -1.5493    0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.0018   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -1.4932   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    0.1303   -1.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7460    1.1975   -2.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    2.4920   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    2.6824   -3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    3.8640   -3.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    4.8668   -2.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    4.6892   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5129    0.9577    4.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6594    1.7429    6.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    0.7163    5.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.7048    1.8575 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0657   -2.2987    4.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.8541    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -3.5680    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -2.8693    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -1.2907    3.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4341   -0.2128    3.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.3223    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.7275    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -0.2228    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0961    0.8067   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.4259   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    1.9068   -4.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    4.0011   -4.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    5.7869   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    5.4697   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    3.3845   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -1.0200   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -2.3244   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -1.5566   -4.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    1.7847   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.9584   -2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    3.5762   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    2.8011    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    3.6190   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5905   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -0.2275   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    2.2214   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    0.5694   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032    1.5118   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.7655    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -0.1313    3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.0230    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.0697    3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    2.4659    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.2676    4.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    3.8199    6.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    1.5479    7.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -0.2738    5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -3.4509    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -3.0086    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.0680    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
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 25 72  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.238  -2.985   4.134  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.645  -2.762   2.748  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.945  -1.393   2.596  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.951  -0.238   2.695  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.119  -1.256   1.285  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.918  -1.549   0.093  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.911  -1.002  -1.153  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.686  -1.493  -1.980  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.924   0.130  -1.543  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.746   1.198  -2.312  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.005   2.492  -2.550  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   2.682  -3.727  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.446   3.864  -3.930  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.425   4.867  -2.963  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.308   4.689  -1.792  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.021   3.507  -1.584  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.217  -0.392  -2.360  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.100  -1.374  -3.398  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.546   0.037  -2.275  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.405  -0.409  -3.044  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.962   1.002  -1.131  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.337   1.682  -1.397  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.455   2.990  -0.602  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.541   0.757  -1.101  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.863   1.303  -1.626  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.959   0.217   0.100  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.531   0.707   1.308  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.228   1.884   1.476  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.476  -0.337   2.451  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.693  -0.155   3.381  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.513   0.958   4.388  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.000   2.245   4.128  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.817   3.270   5.058  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.149   3.019   6.254  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.659   1.743   6.523  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.838   0.716   5.594  0.00  0.00           C+0
HETATM   37  N   UNK     0       1.327  -1.705   1.857  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.476  -2.610   1.859  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.129  -2.186   1.313  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.046  -3.335   0.871  0.00  0.00           O+0
HETATM   41  H   UNK     0      -3.630  -4.004   4.212  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.066  -2.299   4.334  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.480  -2.854   4.912  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.927  -3.568   2.563  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.446  -2.869   2.007  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.254  -1.291   3.443  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.434  -0.213   3.676  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.733  -0.322   1.934  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.450   0.728   2.561  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.795  -0.223   1.196  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.492  -2.385   0.125  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.540   0.597  -0.641  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.096   0.807  -3.276  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.663   1.426  -1.751  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.237   1.907  -4.490  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.018   4.001  -4.845  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.981   5.787  -3.123  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.320   5.470  -1.035  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.579   3.385  -0.659  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.941  -1.020  -3.999  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.353  -2.324  -2.918  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.738  -1.557  -4.075  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.206   1.785  -1.054  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.366   1.958  -2.460  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.318   3.576  -0.935  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.573   2.801   0.469  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.570   3.619  -0.744  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.636   0.591  -0.021  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.384  -0.228  -1.554  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.154   2.221  -1.108  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.660   0.569  -1.468  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.803   1.512  -2.698  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.201  -0.766   0.027  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.557  -0.131   3.009  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.606   0.023   2.798  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.879  -1.070   3.957  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.513   2.466   3.195  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.193   4.268   4.843  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.008   3.820   6.975  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.138   1.548   7.456  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.450  -0.274   5.823  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.337  -3.451   1.175  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.606  -3.009   2.869  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.374  -2.068   1.549  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44   45                                             
CONECT    3    5    4    2   46                                             
CONECT    4    3   47   48   49                                             
CONECT    5   39    6    3   50                                             
CONECT    6    7    5   51                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   52   17                                             
CONECT   10    9   11   53   54                                             
CONECT   11   16   10   12                                                  
CONECT   12   13   11   55                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   58                                                  
CONECT   16   15   11   59                                                  
CONECT   17   18   19    9                                                  
CONECT   18   17   60   61   62                                             
CONECT   19   20   21   17                                                  
CONECT   20   19                                                            
CONECT   21   22   26   19   63                                             
CONECT   22   21   24   23   64                                             
CONECT   23   22   65   66   67                                             
CONECT   24   22   25   68   69                                             
CONECT   25   24   70   71   72                                             
CONECT   26   27   21   73                                                  
CONECT   27   28   29   26                                                  
CONECT   28   27                                                            
CONECT   29   30   27   37   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   32   30   36                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34   78                                                  
CONECT   34   33   35   79                                                  
CONECT   35   34   36   80                                                  
CONECT   36   35   31   81                                                  
CONECT   37   39   29   38                                                  
CONECT   38   37   82   83   84                                             
CONECT   39   40   37    5                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
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   -0.9411   -1.0200   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -2.3244   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄N₄O₄

Average Mass

548.7280 Da

Monoisotopic Mass

548.33626 Da

IUPAC Name

(3S,6S,9S,12S)-6,12-dibenzyl-3,9-bis[(2S)-butan-2-yl]-1,7-dimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

Traditional Name

(3S,6S,9S,12S)-6,12-dibenzyl-3,9-bis[(2S)-butan-2-yl]-1,7-dimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C32H44N4O4/c1-7-21(3)27-31(39)35(5)26(20-24-17-13-10-14-18-24)30(38)34-28(22(4)8-2)32(40)36(6)25(29(37)33-27)19-23-15-11-9-12-16-23/h9-18,21-22,25-28H,7-8,19-20H2,1-6H3,(H,33,37)(H,34,38)/t21-,22-,25-,26-,27-,28-/m0/s1

InChI Key

ZHRZJBVCMAGJJK-XGSSJENOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arachnomyces scleroticus	JEOL database	Perez-Victoria, I., et al, J. Nat. Prod. 75, 1210 (2012)

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	3.46	ALOGPS
logP	4.28	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.41 m³·mol⁻¹	ChemAxon
Polarizability	60.27 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28517836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60155058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Perez-Victoria, I., et al. (2012). Perez-Victoria, I., et al, J. Nat. Prod. 75, 1210 (2012). J. Nat. Prod..

Showing NP-Card for OSCT 3 (NP0036824)

MOL for NP0036824 (OSCT 3)

3D MOL for NP0036824 (OSCT 3)

3D SDF for NP0036824 (OSCT 3)

3D-SDF for NP0036824 (OSCT 3)

PDB for NP0036824 (OSCT 3)

3D PDB for NP0036824 (OSCT 3)

SMILES for NP0036824 (OSCT 3)

INCHI for NP0036824 (OSCT 3)

Structure for NP0036824 (OSCT 3)

3D Structure for NP0036824 (OSCT 3)