NP-MRD: Showing NP-Card for MBJ-0110 (NP0014395)

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Record Information

Version

2.0

Created at

2021-01-05 23:34:32 UTC

Updated at

2021-07-15 17:17:11 UTC

NP-MRD ID

NP0014395

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MBJ-0110

Provided By

NPAtlas

Description

MBJ-0110 is found in Penicillium. MBJ-0110 was first documented in 2016 (PMID: 26152283). Based on a literature review very few articles have been published on MBJ-0110.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

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M  END

     RDKit          3D

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    0.9389    2.7408   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    5.0240   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    3.5399   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    3.6435   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    2.6677    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.5174    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    5.0673    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    5.5676    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    5.5837    0.3445 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  2  0
 39  5  1  0
 14  9  1  0
 21 17  1  0
 37 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  6
  6 51  1  0
  9 52  1  6
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 17 61  1  6
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 20 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 28 71  1  0
 29 72  1  0
 32 73  1  1
 33 74  1  0
 33 75  1  0
 34 76  1  6
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
M  END


  Mrv1652307042107013D          

 81 84  0  0  0  0            999 V2000
   -5.7543    0.7452    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.0413    1.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8309    0.8619    0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8504    0.9852   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.0777   -0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6658   -0.2690    0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -1.4540    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -1.9090    1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -2.2035   -0.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5333   -2.8606   -1.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0757   -4.2121   -1.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9264   -5.2194   -0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3439   -4.4526    0.5964 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4224   -3.3256    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -3.4316    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -4.5912    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.3263   -0.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1791   -2.8524   -0.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2497   -2.9622    1.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1766   -1.9909    1.9834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7543   -1.2955    0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.0392    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    0.6719    1.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.7195   -0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3802    2.0446   -0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8412    1.8577   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    2.4571   -0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    0.9658    0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    3.0193   -1.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    3.9727   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    4.9942   -2.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    3.7907   -0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3038    3.9873   -1.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3728    3.1587   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0746    3.4146    0.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4062    4.7762    1.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9904    4.6507    0.5769 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1785    1.8626   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.8225   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.4248   -2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    1.8632    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    0.5107    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    0.4338    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.9295    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.2153    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3806    1.3238   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -0.0119   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.8624   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.4770    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -1.5641   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -2.2719   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -3.0778   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -4.0728   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -4.5554   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -5.9999   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -5.6412   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -4.0869    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -5.1643    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.8996   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.1481   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -3.8412   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -3.9669    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -2.6525    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.3356    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -2.5629    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.8997   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    0.1190   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    2.4569    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.0091    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    2.9957   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    2.7408   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    5.0240   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    3.5399   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    3.6435   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    2.6677    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.5174    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    5.0673    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    5.5676    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    5.5837    0.3445 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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39  5  1  0  0  0  0
 14  9  1  0  0  0  0
 21 17  1  0  0  0  0
 37 32  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
  2 44  1  0  0  0  0
  2 45  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
  5 50  1  6  0  0  0
  6 51  1  0  0  0  0
  9 52  1  6  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 17 61  1  6  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  1  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 32 73  1  1  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014395

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)C1([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N5O8/c1-3-15(2)22-27(39)40-16-9-10-28-17(13-16)23(34)29-18(26(37)38)14-21(33)31-12-6-8-20(31)25(36)32-11-5-4-7-19(32)24(35)30-22/h15-20,22,28H,3-14H2,1-2H3,(H,29,34)(H,30,35)(H,37,38)/t15-,16-,17-,18-,19-,20-,22-/m0/s1

> <INCHI_KEY>
DWANMGKSWFVGJG-LBYOCRPYSA-N

> <FORMULA>
C27H41N5O8

> <MOLECULAR_WEIGHT>
563.652

> <EXACT_MASS>
563.2955133

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.43652935093293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,11S,18S,21S,24S)-21-[(2S)-butan-2-yl]-2,6,12,19,22-pentaoxo-23-oxa-3,7,13,20,27-pentaazatetracyclo[22.3.1.0^{7,11}.0^{13,18}]octacosane-4-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-3.4589065148857623

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.977103459021809

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2337147623335984

> <JCHEM_PKA_STRONGEST_BASIC>
8.57683223594238

> <JCHEM_POLAR_SURFACE_AREA>
174.45

> <JCHEM_REFRACTIVITY>
139.5562

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,11S,18S,21S,24S)-21-[(2S)-butan-2-yl]-2,6,12,19,22-pentaoxo-23-oxa-3,7,13,20,27-pentaazatetracyclo[22.3.1.0^{7,11}.0^{13,18}]octacosane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -5.7543    0.7452    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.0413    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    0.8619    0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8504    0.9852   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.0777   -0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6658   -0.2690    0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -1.4540    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -1.9090    1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -2.2035   -0.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5333   -2.8606   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -4.2121   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -5.2194   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -4.4526    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -3.3256    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -3.4316    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -4.5912    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.3263   -0.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1791   -2.8524   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -2.9622    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -1.9909    1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.2955    0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.0392    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    0.6719    1.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.7195   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    2.0446   -0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8412    1.8577   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    2.4571   -0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    0.9658    0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    3.0193   -1.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    3.9727   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    4.9942   -2.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    3.7907   -0.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3038    3.9873   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    3.1587   -0.6249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0746    3.4146    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    4.7762    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    4.6507    0.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    1.8626   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.8225   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.4248   -2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    1.8632    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    0.5107    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    0.4338    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -0.9295    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.2153    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.8265    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    1.6259   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    1.3238   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -0.0119   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -0.8624   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.4770    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -1.5641   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -2.2719   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -3.0778   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -4.0728   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -4.5554   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -5.9999   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -5.6412   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -4.0869    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -5.1643    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.8996   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.1481   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -3.8412   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -3.9669    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -2.6525    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.3356    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -2.5629    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.8997   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    0.1190   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    2.4569    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.0091    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    2.9957   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    2.7408   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    5.0240   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    3.5399   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    3.6435   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    2.6677    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.5174    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    5.0673    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    5.5676    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    5.5837    0.3445 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  2  0
 39  5  1  0
 14  9  1  0
 21 17  1  0
 37 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  6
  6 51  1  0
  9 52  1  6
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 17 61  1  6
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 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 28 71  1  0
 29 72  1  0
 32 73  1  1
 33 74  1  0
 33 75  1  0
 34 76  1  6
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  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      -5.754   0.745   1.833  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.516   0.041   1.381  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.831   0.862   0.310  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.850   0.985  -0.830  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.663   0.078  -0.270  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.666  -0.269   0.704  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.919  -1.454   0.769  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.700  -1.909   1.946  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.376  -2.204  -0.391  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.533  -2.861  -1.164  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.076  -4.212  -1.718  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.926  -5.219  -0.598  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.344  -4.453   0.596  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.422  -3.326   0.060  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.819  -3.432   0.024  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.326  -4.591   0.239  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.760  -2.326  -0.239  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.179  -2.852  -0.047  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.250  -2.962   1.464  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.177  -1.991   1.983  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.754  -1.296   0.782  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.394   0.039   0.483  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.773   0.672   1.401  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.687   0.720  -0.790  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.380   2.045  -0.465  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.841   1.858  -0.294  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.710   2.457  -0.971  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.271   0.966   0.673  0.00  0.00           O+0
HETATM   29  N   UNK     0       3.191   3.019  -1.526  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.124   3.973  -1.488  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.145   4.994  -2.216  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.957   3.791  -0.592  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.304   3.987  -1.377  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.373   3.159  -0.625  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.075   3.415   0.838  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.406   4.776   1.014  0.00  0.00           C+0
HETATM   37  N   UNK     0       0.990   4.651   0.577  0.00  0.00           N+0
HETATM   38  O   UNK     0      -1.179   1.863  -1.050  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.969   0.823  -1.348  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.164   0.425  -2.528  0.00  0.00           O+0
HETATM   41  H   UNK     0      -5.656   1.863   1.833  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.635   0.511   1.205  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.960   0.434   2.881  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.828  -0.930   0.914  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.827  -0.215   2.211  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.568   1.827   0.727  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.666   1.626  -0.464  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.381   1.324  -1.764  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.299  -0.012  -1.031  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.150  -0.862  -0.659  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.496   0.477   1.449  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.147  -1.564  -1.107  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.821  -2.272  -2.049  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.317  -3.078  -0.443  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.152  -4.073  -2.281  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.873  -4.555  -2.392  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.226  -6.000  -0.925  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.900  -5.641  -0.294  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.133  -4.087   1.252  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.278  -5.164   1.148  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.631  -1.900  -1.257  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.936  -2.148  -0.423  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.308  -3.841  -0.531  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.964  -3.967   1.769  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.252  -2.652   1.827  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.557  -1.336   2.765  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.320  -2.563   2.426  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.822   0.900  -1.429  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.484   0.119  -1.320  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.961   2.457   0.498  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.410  -0.009   0.555  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.866   2.996  -2.317  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.939   2.741  -0.180  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.616   5.024  -1.500  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.165   3.540  -2.382  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.320   3.644  -0.846  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.442   2.668   1.312  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.045   3.517   1.403  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.425   5.067   2.078  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.890   5.568   0.445  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.389   5.584   0.345  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4    5   46                                             
CONECT    4    3   47   48   49                                             
CONECT    5    3    6   39   50                                             
CONECT    6    5    7   51                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15    9                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   18   20   64   65                                             
CONECT   20   19   21   66   67                                             
CONECT   21   20   22   17                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   68   69                                             
CONECT   25   24   26   29   70                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   71                                                       
CONECT   29   25   30   72                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37   73                                             
CONECT   33   32   34   74   75                                             
CONECT   34   33   35   38   76                                             
CONECT   35   34   36   77   78                                             
CONECT   36   35   37   79   80                                             
CONECT   37   36   32   81                                                  
CONECT   38   34   39                                                       
CONECT   39   38   40    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   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
   -5.7543    0.7452    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.0413    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    0.8619    0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8504    0.9852   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.0777   -0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6658   -0.2690    0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -1.4540    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -1.9090    1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁N₅O₈

Average Mass

563.6520 Da

Monoisotopic Mass

563.29551 Da

IUPAC Name

(1S,4S,11S,18S,21S,24S)-21-[(2S)-butan-2-yl]-2,6,12,19,22-pentaoxo-23-oxa-3,7,13,20,27-pentaazatetracyclo[22.3.1.0^{7,11}.0^{13,18}]octacosane-4-carboxylic acid

Traditional Name

(1S,4S,11S,18S,21S,24S)-21-[(2S)-butan-2-yl]-2,6,12,19,22-pentaoxo-23-oxa-3,7,13,20,27-pentaazatetracyclo[22.3.1.0^{7,11}.0^{13,18}]octacosane-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)C[C@H](NC(=O)[C@@H]2C[C@H](CCN2)OC1=O)C(O)=O

InChI Identifier

InChI=1S/C27H41N5O8/c1-3-15(2)22-27(39)40-16-9-10-28-17(13-16)23(34)29-18(26(37)38)14-21(33)31-12-6-8-20(31)25(36)32-11-5-4-7-19(32)24(35)30-22/h15-20,22,28H,3-14H2,1-2H3,(H,29,34)(H,30,35)(H,37,38)/t15-,16-,17-,18-,19-,20-,22-/m0/s1

InChI Key

DWANMGKSWFVGJG-LBYOCRPYSA-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
Penicillium	NPAtlas	26152283

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.31	ALOGPS
logP	-3.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	8.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	139.56 m³·mol⁻¹	ChemAxon
Polarizability	57.44 Å³	ChemAxon
Number of Rings	4	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

NPA021458

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kawahara T, Itoh M, Kozone I, Izumikawa M, Sakata N, Tsuchida T, Shin-Ya K: MBJ-0110, a novel cyclopeptide isolated from the fungus Penicillium sp. f25267. J Antibiot (Tokyo). 2016 Jan;69(1):66-8. doi: 10.1038/ja.2015.78. Epub 2015 Jul 8. [PubMed:26152283 ]

Showing NP-Card for MBJ-0110 (NP0014395)

MOL for NP0014395 (MBJ-0110)

3D MOL for NP0014395 (MBJ-0110)

3D SDF for NP0014395 (MBJ-0110)

3D-SDF for NP0014395 (MBJ-0110)

PDB for NP0014395 (MBJ-0110)

3D PDB for NP0014395 (MBJ-0110)

SMILES for NP0014395 (MBJ-0110)

INCHI for NP0014395 (MBJ-0110)

Structure for NP0014395 (MBJ-0110)

3D Structure for NP0014395 (MBJ-0110)