NP-MRD: Showing NP-Card for Microcyclamide 7806B (NP0008075)

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Record Information

Version

2.0

Created at

2020-12-09 05:42:26 UTC

Updated at

2021-07-15 16:59:21 UTC

NP-MRD ID

NP0008075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microcyclamide 7806B

Provided By

NPAtlas

Description

Microcyclamide 7806B is found in Microcystis aeruginosa PCC 7806. Microcyclamide 7806B was first documented in 2008 (PMID: 18973386). Based on a literature review very few articles have been published on Microcyclamide 7806B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106063D          

 71 73  0  0  0  0            999 V2000
   -5.2588    1.7098   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3600   -1.5624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8269   -0.0507   -1.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9173   -1.0659   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -0.3321   -0.4860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2900   -0.1230    0.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.9699    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    1.2293    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.8627    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    3.2211    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    3.4995    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    2.4261    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    1.4038    0.9477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    2.1534    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9062    3.1847   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9498    3.1794   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    4.5714   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.8009   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.0304   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.7403   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.1431    1.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0455   -0.3276    0.6465 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3228   -1.6886    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    0.6183   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -1.0685    2.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -2.3151    1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -3.3538    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.6151    1.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3664   -3.4353    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -3.2860   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -3.8638   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -4.8131   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -3.4387   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -4.3060   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -3.2267   -0.9179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -1.7732   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -2.1812   -0.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935    2.1166   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747    0.8688    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    2.5470    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    2.0220   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    1.6292   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.1447   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -1.5605   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -0.5010   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -1.8220   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    0.2985   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.8500    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    3.8888    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.3454    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    2.9604   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    3.7610   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.1705   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    3.7404   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    5.2301   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    5.0619   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    4.5568    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.4175   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.9122    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -0.0898    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -2.4609    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.6206   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713   -2.0176    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    0.7451   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.7830    3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.6940    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -3.4240    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -4.4843    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -3.0862    3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -3.3610   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -5.3842   -1.1900 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36  5  1  0  0  0  0
 13  9  1  0  0  0  0
 37 33  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  6  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  6  0  0  0
  6 48  1  0  0  0  0
 10 49  1  0  0  0  0
 14 50  1  1  0  0  0
 15 51  1  6  0  0  0
 16 52  1  0  0  0  0
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 17 55  1  0  0  0  0
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 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  1  0  0  0
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 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 28 66  1  6  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])OC(=N2)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N6O6S/c1-7-11(4)17-24-27-15(9-37-24)21(34)25-12(5)19(32)30-18(13(6)31)22(35)28-16(10(2)3)23-26-14(8-36-23)20(33)29-17/h8-13,16-18,31H,7H2,1-6H3,(H,25,34)(H,28,35)(H,29,33)(H,30,32)/t11-,12-,13+,16-,17+,18-/m0/s1

> <INCHI_KEY>
QZBXXIUSHVFCNF-ZIYJYRAWSA-N

> <FORMULA>
C24H34N6O6S

> <MOLECULAR_WEIGHT>
534.63

> <EXACT_MASS>
534.226054013

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.81096240851811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,11S,14S,17S)-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-11-methyl-17-(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1^{5,8}]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.7700113306666668

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.103605503429629

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.605804592955833

> <JCHEM_PKA_STRONGEST_BASIC>
-1.137924271410291

> <JCHEM_POLAR_SURFACE_AREA>
175.55

> <JCHEM_REFRACTIVITY>
133.1405

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,11S,14S,17S)-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-17-isopropyl-11-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1^{5,8}]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   -5.2588    1.7098   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3600   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.0507   -1.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9173   -1.0659   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -0.3321   -0.4860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2900   -0.1230    0.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.9699    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    1.2293    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.8627    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    3.2211    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    3.4995    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    2.4261    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    1.4038    0.9477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    2.1534    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9062    3.1847   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9498    3.1794   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    4.5714   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.8009   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.0304   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.7403   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.1431    1.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0455   -0.3276    0.6465 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3228   -1.6886    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    0.6183   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -1.0685    2.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -2.3151    1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -3.3538    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.6151    1.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3664   -3.4353    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -3.2860   -0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -3.8638   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -4.8131   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -3.4387   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -4.3060   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -3.2267   -0.9179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -1.7732   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -2.1812   -0.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1935    2.1166   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747    0.8688    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    2.5470    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    2.0220   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    1.6292   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.1447   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -1.5605   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -0.5010   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -1.8220   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    0.2985   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.8500    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    3.8888    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.3454    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    2.9604   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    3.7610   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.1705   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    3.7404   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    5.2301   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    5.0619   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    4.5568    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.4175   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.9122    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -0.0898    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -2.4609    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.6206   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713   -2.0176    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    0.7451   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.7830    3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.6940    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -3.4240    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -4.4843    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -3.0862    3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -3.3610   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -5.3842   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 18 19  1  0
 19 20  2  0
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 31 33  1  0
 33 34  2  0
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 13  9  1  0
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  5 47  1  6
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 30 70  1  0
 34 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.259   1.710  -0.464  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.315   1.360  -1.562  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.827  -0.051  -1.573  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.917  -1.066  -1.694  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.816  -0.332  -0.486  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.290  -0.123   0.842  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.997   0.970   1.694  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.714   1.229   2.724  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.851   1.863   1.435  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.694   3.221   1.611  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.476   3.499   1.227  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.147   2.426   0.824  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.697   1.404   0.948  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.525   2.153   0.291  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.906   3.185  -0.758  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.950   3.179  -1.936  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.866   4.571  -0.151  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.598   0.801  -0.208  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.735  -0.030  -0.120  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.069  -0.740  -1.108  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.601  -0.143   1.077  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.045  -0.328   0.647  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.323  -1.689   0.067  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.361   0.618  -0.328  0.00  0.00           O+0
HETATM   25  N   UNK     0       3.181  -1.069   2.070  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.543  -2.315   1.928  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.040  -3.354   2.504  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.306  -2.615   1.164  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.366  -3.435   2.063  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.573  -3.286  -0.073  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.572  -3.864  -0.891  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.860  -4.813  -1.708  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.855  -3.439  -0.879  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.924  -4.306  -1.034  0.00  0.00           C+0
HETATM   35  S   UNK     0      -3.262  -3.227  -0.918  0.00  0.00           S+0
HETATM   36  C   UNK     0      -2.386  -1.773  -0.685  0.00  0.00           C+0
HETATM   37  N   UNK     0      -1.161  -2.181  -0.708  0.00  0.00           N+0
HETATM   38  H   UNK     0      -6.194   2.117  -0.914  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.475   0.869   0.230  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.834   2.547   0.124  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.403   2.022  -1.506  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.765   1.629  -2.563  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.228  -0.145  -2.535  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.181  -1.561  -0.749  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.849  -0.501  -1.994  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.719  -1.822  -2.465  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.937   0.299  -0.729  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.937  -0.850   1.276  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.463   3.889   1.996  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.204   2.345   1.155  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.924   2.960  -1.133  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.040   3.761  -1.713  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.760   2.171  -2.329  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.481   3.740  -2.760  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.123   5.230  -0.667  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.858   5.062  -0.276  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.581   4.557   0.923  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.743   0.418  -0.667  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.596   0.912   1.504  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.710  -0.090   1.505  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.617  -2.461   0.432  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.222  -1.621  -1.028  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.371  -2.018   0.259  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.337   0.745  -0.419  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.380  -0.783   3.082  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.737  -1.694   0.918  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.662  -3.424   1.711  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.729  -4.484   1.984  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.490  -3.086   3.109  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.559  -3.361  -0.401  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.941  -5.384  -1.190  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4    5   43                                             
CONECT    4    3   44   45   46                                             
CONECT    5    3    6   36   47                                             
CONECT    6    5    7   48                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   18   50                                             
CONECT   15   14   16   17   51                                             
CONECT   16   15   52   53   54                                             
CONECT   17   15   55   56   57                                             
CONECT   18   14   19   58                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25   59                                             
CONECT   22   21   23   24   60                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   64                                                       
CONECT   25   21   26   65                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   66                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   31   70                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35   71                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37    5                                                  
CONECT   37   36   33                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49   10                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   34                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
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   -4.3152    1.3600   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9972    0.9699    1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    1.2293    2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.8627    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    3.2211    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    3.4995    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6965    1.4038    0.9477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    2.1534    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9062    3.1847   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄N₆O₆S

Average Mass

534.6300 Da

Monoisotopic Mass

534.22605 Da

IUPAC Name

(4R,11S,14S,17S)-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-11-methyl-17-(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1^{5,8}]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

Traditional Name

(4R,11S,14S,17S)-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-17-isopropyl-11-methyl-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1^{5,8}]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)C2=COC(=N2)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C2=CSC1=N2)[C@@H](C)O)C(C)C

InChI Identifier

InChI=1S/C24H34N6O6S/c1-7-11(4)17-24-27-15(9-37-24)21(34)25-12(5)19(32)30-18(13(6)31)22(35)28-16(10(2)3)23-26-14(8-36-23)20(33)29-17/h8-13,16-18,31H,7H2,1-6H3,(H,25,34)(H,28,35)(H,29,33)(H,30,32)/t11-,12-,13+,16-,17+,18-/m0/s1

InChI Key

QZBXXIUSHVFCNF-ZIYJYRAWSA-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
Microcystis aeruginosa PCC 7806	NPAtlas	18973386

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	1.25	ALOGPS
logP	0.77	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.14 m³·mol⁻¹	ChemAxon
Polarizability	54.81 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	No	ChemAxon

External Links

NPAtlas ID

NPA009785

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Portmann C, Blom JF, Kaiser M, Brun R, Juttner F, Gademann K: Isolation of aerucyclamides C and D and structure revision of microcyclamide 7806A: heterocyclic ribosomal peptides from Microcystis aeruginosa PCC 7806 and their antiparasite evaluation. J Nat Prod. 2008 Nov;71(11):1891-6. doi: 10.1021/np800409z. Epub 2008 Oct 30. [PubMed:18973386 ]

Showing NP-Card for Microcyclamide 7806B (NP0008075)

MOL for NP0008075 (Microcyclamide 7806B)

3D MOL for NP0008075 (Microcyclamide 7806B)

3D SDF for NP0008075 (Microcyclamide 7806B)

3D-SDF for NP0008075 (Microcyclamide 7806B)

PDB for NP0008075 (Microcyclamide 7806B)

3D PDB for NP0008075 (Microcyclamide 7806B)

SMILES for NP0008075 (Microcyclamide 7806B)

INCHI for NP0008075 (Microcyclamide 7806B)

Structure for NP0008075 (Microcyclamide 7806B)

3D Structure for NP0008075 (Microcyclamide 7806B)