NP-MRD: Showing NP-Card for Juanlimycin B (NP0012800)

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Record Information

Version

2.0

Created at

2021-01-05 22:04:36 UTC

Updated at

2021-07-15 17:12:45 UTC

NP-MRD ID

NP0012800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Juanlimycin B

Provided By

NPAtlas

Description

Juanlimycin B is found in Streptomyces sp. LC6. Based on a literature review very few articles have been published on Juanlimycin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

103109  0  0  0  0            999 V2000
   -0.6169    0.9457   -3.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    1.2770   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    2.4658   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.9311   -0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4163    2.0496   -0.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5534    0.9294   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    1.8440    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    3.1002    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    3.2370    2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    4.4834    3.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    2.1305    3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.9210    2.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.7335    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -0.6881    1.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5288   -1.2022    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.1085   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -1.8372   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -1.7567   -2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5905    1.1895    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012122003D          

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 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 57  2  1  0  0  0  0
 13  7  1  0  0  0  0
 25 16  1  0  0  0  0
 42 36  1  0  0  0  0
 50 45  1  0  0  0  0
 63 12  1  0  0  0  0
 60 41  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  3 67  1  0  0  0  0
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 60102  1  0  0  0  0
 63103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(N([H])[C@@]23C(=O)N([H])C4=C2C(=C([H])C(O[H])=C4[H])[C@@]([H])(O[H])C([H])([H])\C([H])=C(/C(/[H])=C([H])\C(=O)[C@@]2(N([H])C4=C([H])C([H])=C([H])C([H])=C4C(=O)O[H])C(=O)N([H])C4=C2C(=C([H])C(O[H])=C4[H])[C@@]([H])(O[H])C([H])([H])\C([H])=C(/C(/[H])=C([H])\C3=O)\C([H])([H])[H])\C([H])([H])[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H40N4O13/c1-22-8-12-36(55)31-19-28(53)21-34-40(31)46(44(63)48-34,50-32-6-4-3-5-29(32)42(60)61)38(57)14-10-23(2)7-11-35(54)30-18-27(52)20-33-39(30)45(43(62)47-33,37(56)13-9-22)49-25-15-24(41(58)59)16-26(51)17-25/h3-10,13-21,35-36,49-55H,11-12H2,1-2H3,(H,47,62)(H,48,63)(H,58,59)(H,60,61)/b13-9-,14-10-,22-8-,23-7-/t35-,36-,45+,46-/m0/s1

> <INCHI_KEY>
MWOJOCPPUCONTI-NKIXVRKXSA-N

> <FORMULA>
C46H40N4O13

> <MOLECULAR_WEIGHT>
856.841

> <EXACT_MASS>
856.259187364

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
84.50485592202104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,4Z,6Z,9S,17S,19Z,21Z,24R)-24-[(2-carboxyphenyl)amino]-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.1^{9,12}.0^{27,31}.0^{16,32}]dotriaconta-1(30),4,6,12(32),13,15,19,21,27(31),28-decaen-9-yl]amino}-5-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
5.538124455666667

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.81864877254376

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216509107143378

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1718341825467586

> <JCHEM_POLAR_SURFACE_AREA>
292.1499999999999

> <JCHEM_REFRACTIVITY>
237.13610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,4Z,6Z,9S,17S,19Z,21Z,24R)-24-[(2-carboxyphenyl)amino]-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.1^{9,12}.0^{27,31}.0^{16,32}]dotriaconta-1(30),4,6,12(32),13,15,19,21,27(31),28-decaen-9-yl]amino}-5-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
   -0.6169    0.9457   -3.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    1.2770   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    2.4658   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.9311   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.0496   -0.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5534    0.9294   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    1.8440    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    3.1002    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    3.2370    2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    4.4834    3.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    2.1305    3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.9210    2.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.7335    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -0.6881    1.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5288   -1.2022    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.1085   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -1.8372   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -1.7567   -2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356   -2.4948   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6981    1.3123    1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8756   -3.4243   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1401   -1.7556    0.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7070   -2.0709   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5905    1.1895    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5483    0.9869    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1450    0.9935    2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    0.7423    3.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136    0.5865    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.6400    3.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    1.4243    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.4402    0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.5077   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    0.3877   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    2.4636   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    3.6734   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1401   -1.1299    2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -2.1043    2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.2503    3.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5473    3.0146    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    3.9728   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    2.7175   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4420   -0.8422   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  1
 35 90  1  0
 37 91  1  0
 39 92  1  0
 40 93  1  0
 44 94  1  0
 46 95  1  0
 47 96  1  0
 48 97  1  0
 49 98  1  0
 53 99  1  0
 56100  1  0
 57101  1  0
 60102  1  0
 63103  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.617   0.946  -3.532  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.051   1.277  -2.198  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.593   2.466  -2.090  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.222   2.931  -0.809  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.416   2.050  -0.543  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.553   0.929  -1.264  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.715   1.844   0.902  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.686   3.100   1.565  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.022   3.237   2.882  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.987   4.483   3.536  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.398   2.131   3.562  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.423   0.921   2.902  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.076   0.734   1.562  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.062  -0.688   1.326  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.529  -1.202   0.100  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.845  -1.109  -0.419  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.221  -1.837  -1.551  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.493  -1.757  -2.075  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.836  -2.495  -3.203  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.428  -0.941  -1.475  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.050  -0.217  -0.347  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.011   0.660   0.322  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.698   1.312   1.326  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.303   0.769  -0.171  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.762  -0.295   0.185  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.841  -1.420   1.889  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.095  -0.614   2.513  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.511  -2.786   1.798  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.867  -3.542   0.939  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.219  -3.218  -0.283  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.876  -3.424  -1.615  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.075  -2.822  -0.392  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.015  -2.675   0.720  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.140  -1.756   0.570  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.326  -2.414   1.025  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.485  -1.194  -0.726  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.707  -2.071  -1.786  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.007  -1.652  -3.060  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.217  -2.603  -4.079  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.099  -0.310  -3.329  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.888   0.598  -2.303  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.593   0.136  -1.051  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.440   1.294  -0.165  0.00  0.00           C+0
HETATM   44  N   UNK     0      -4.216   1.265   1.036  0.00  0.00           N+0
HETATM   45  C   UNK     0      -5.590   1.190   1.210  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.446   1.375   0.105  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.811   1.356   0.297  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.391   1.166   1.515  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.548   0.987   2.579  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.145   0.994   2.452  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.382   0.742   3.628  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.014   0.587   4.744  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.040   0.640   3.732  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.949   1.424   0.276  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.785   2.440   0.967  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.944   0.508  -0.058  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.130   0.388  -1.073  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.664   2.464  -1.010  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.625   3.673  -0.657  0.00  0.00           O+0
HETATM   60  N   UNK     0      -3.941   2.017  -2.340  0.00  0.00           N+0
HETATM   61  C   UNK     0       4.140  -1.130   2.342  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.912  -2.104   2.209  0.00  0.00           O+0
HETATM   63  N   UNK     0       4.083  -0.250   3.410  0.00  0.00           N+0
HETATM   64  H   UNK     0       0.045   1.352  -4.350  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.588   1.424  -3.726  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.730  -0.142  -3.711  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.626   3.071  -2.982  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.547   3.015   0.029  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.570   3.973  -1.020  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.297   2.717  -0.921  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.994   1.048  -2.156  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.387   4.008   1.033  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.720   5.328   3.087  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.663   2.251   4.607  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.865  -1.717  -0.534  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.515  -2.492  -2.051  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.744  -2.461  -3.605  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.442  -0.842  -1.848  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.032   0.115   0.064  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.557   0.323   1.071  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.766  -3.474   2.719  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.935  -4.669   1.228  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.109  -3.742  -2.368  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.348  -2.551  -2.041  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.633  -4.256  -1.597  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.428  -2.580  -1.411  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.384  -2.346   1.609  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.394  -3.680   1.076  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.060  -0.898   1.304  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.281  -3.375   0.813  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.666  -3.155  -1.644  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.436  -2.339  -5.013  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.335  -0.007  -4.341  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.637   1.341   1.932  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.048   1.537  -0.878  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.472   1.497  -0.551  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.478   1.155   1.646  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.993   0.833   3.566  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.615  -0.117   4.284  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.671  -0.277   0.761  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.516  -0.568  -1.110  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.146   2.627  -3.182  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.455  -0.433   4.375  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   57                                                  
CONECT    3    2    4   67                                                  
CONECT    4    3    5   68   69                                             
CONECT    5    4    6    7   70                                             
CONECT    6    5   71                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9   72                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   73                                                       
CONECT   11    9   12   74                                                  
CONECT   12   11   13   63                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15   26   61                                             
CONECT   15   14   16   75                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   76                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   77                                                       
CONECT   20   18   21   78                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   79                                                       
CONECT   25   21   16   80                                                  
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   81                                                  
CONECT   29   28   30   82                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   83   84   85                                             
CONECT   32   30   33   86                                                  
CONECT   33   32   34   87   88                                             
CONECT   34   33   35   36   89                                             
CONECT   35   34   90                                                       
CONECT   36   34   37   42                                                  
CONECT   37   36   38   91                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   92                                                       
CONECT   40   38   41   93                                                  
CONECT   41   40   42   60                                                  
CONECT   42   41   43   36                                                  
CONECT   43   42   44   54   58                                             
CONECT   44   43   45   94                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   95                                                  
CONECT   47   46   48   96                                                  
CONECT   48   47   49   97                                                  
CONECT   49   48   50   98                                                  
CONECT   50   49   51   45                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   99                                                       
CONECT   54   43   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  100                                                  
CONECT   57   56    2  101                                                  
CONECT   58   43   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   41  102                                                  
CONECT   61   14   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   12  103                                                  
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    8                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   15                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   44                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   49                                                            
CONECT   99   53                                                            
CONECT  100   56                                                            
CONECT  101   57                                                            
CONECT  102   60                                                            
CONECT  103   63                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  218    0
END

RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
   -0.6169    0.9457   -3.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    1.2770   -2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    2.4658   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.9311   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.0496   -0.5431 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5534    0.9294   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    1.8440    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    3.1002    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    3.2370    2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    4.4834    3.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    2.1305    3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.9210    2.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.7335    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -0.6881    1.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5288   -1.2022    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.1085   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -1.8372   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -1.7567   -2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356   -2.4948   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0496   -0.2166   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110    0.6599    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    1.3123    1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030    0.7689   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8414   -1.4197    1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -0.6135    2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.7858    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -3.5419    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -3.2177   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -3.4243   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -2.8224   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -2.6753    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.7556    0.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3257   -2.4135    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -1.1935   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -2.0709   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -1.6521   -3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -2.6031   -4.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -0.3101   -3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    0.5981   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    0.1356   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    1.2941   -0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2159    1.2649    1.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905    1.1895    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    1.3746    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8107    1.3563    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3909    1.1660    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483    0.9869    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1450    0.9935    2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    0.7423    3.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136    0.5865    4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.6400    3.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    1.4243    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.4402    0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.5077   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    0.3877   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    2.4636   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    3.6734   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    2.0166   -2.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -1.1299    2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -2.1043    2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.2503    3.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5573    0.3226    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -3.4740    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -4.6690    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -3.7424   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6330   -4.2562   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.5796   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -2.3465    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -3.6800    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -0.8980    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -3.3748    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -3.1547   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -2.3394   -5.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -0.0074   -4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372    1.3406    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0483    1.5368   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4723    1.4974   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4783    1.1555    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    0.8332    3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.1174    4.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.2772    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -0.5681   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    2.6270   -3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -0.4328    4.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-{[(2S,4Z,6Z,9R,17S,19Z,21Z,24S)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1,.0,.0,]dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl]amino}-5-hydroxybenzoate	Generator

Chemical Formula

C₄₆H₄₀N₄O₁₃

Average Mass

856.8410 Da

Monoisotopic Mass

856.25919 Da

IUPAC Name

3-{[(2S,4Z,6Z,9S,17S,19Z,21Z,24R)-24-[(2-carboxyphenyl)amino]-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.1^{9,12}.0^{27,31}.0^{16,32}]dotriaconta-1(30),4,6,12(32),13,15,19,21,27(31),28-decaen-9-yl]amino}-5-hydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C/C1=C/C[C@H](O)C2=CC(O)=CC3=C2[C@](NC2=CC=CC=C2C(O)=O)(C(=O)N3)C(=O)\C=C/C(/C)=C\C[C@H](O)C2=CC(O)=CC3=C2[C@@](NC2=CC(O)=CC(=C2)C(O)=O)(C(=O)N3)C(=O)/C=C\1

InChI Identifier

InChI=1S/C46H40N4O13/c1-22-8-12-36(55)31-19-28(53)21-34-40(31)46(44(63)48-34,50-32-6-4-3-5-29(32)42(60)61)38(57)14-10-23(2)7-11-35(54)30-18-27(52)20-33-39(30)45(43(62)47-33,37(56)13-9-22)49-25-15-24(41(58)59)16-26(51)17-25/h3-10,13-21,35-36,49-55H,11-12H2,1-2H3,(H,47,62)(H,48,63)(H,58,59)(H,60,61)/b13-9-,14-10-,22-8-,23-7-/t35-,36-,45+,46-/m0/s1

InChI Key

MWOJOCPPUCONTI-NKIXVRKXSA-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
Streptomyces sp. LC6	NPAtlas	24797062

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	3.91	ALOGPS
logP	5.54	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	292.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	237.14 m³·mol⁻¹	ChemAxon
Polarizability	84.5 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001621

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102127829

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Juanlimycin B (NP0012800)

MOL for NP0012800 (Juanlimycin B)

3D MOL for NP0012800 (Juanlimycin B)

3D SDF for NP0012800 (Juanlimycin B)

3D-SDF for NP0012800 (Juanlimycin B)

PDB for NP0012800 (Juanlimycin B)

3D PDB for NP0012800 (Juanlimycin B)

SMILES for NP0012800 (Juanlimycin B)

INCHI for NP0012800 (Juanlimycin B)

Structure for NP0012800 (Juanlimycin B)

3D Structure for NP0012800 (Juanlimycin B)