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Showing NP-Card for Landomycin B (NP0011696)

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Record Information
Version1.0
Created at2021-01-05 21:18:31 UTC
Updated at2021-07-15 17:09:40 UTC
NP-MRD IDNP0011696
Secondary Accession NumbersNone
Natural Product Identification
Common NameLandomycin B
Provided ByNPAtlasNPAtlas Logo
DescriptionLandomycin B belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Landomycin B is found in Streptomyces and Streptomyces cyanogenus. It was first documented in 1990 (PMID: 2358402). Based on a literature review very few articles have been published on Landomycin B (PMID: 23047245) (PMID: 26484067) (PMID: 30486371) (PMID: 17139690).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011696 (Landomycin B)


  Mrv1652307012121553D          

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M  END
Download

3D MOL for NP0011696 (Landomycin B)

     RDKit          3D

133141  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0011696 (Landomycin B)


  Mrv1652307012121553D          

133141  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0011696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C7([H])[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@]([H])(O[H])C2([H])[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])C1=C([H])C(=C([H])C(O[H])=C31)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H64O20/c1-18-11-24-13-27(52)41-43(39(24)26(51)12-18)47(59)40-25(50)7-8-32(42(40)46(41)58)66-36-16-30(55)49(23(6)64-36)69-38-17-33(45(57)21(4)62-38)67-34-10-9-31(19(2)60-34)65-35-15-29(54)48(22(5)63-35)68-37-14-28(53)44(56)20(3)61-37/h7-8,11-12,19-23,27-31,33-38,44-45,48-57H,9-10,13-17H2,1-6H3/t19-,20+,21+,22+,23+,27+,28+,29+,30+,31-,33+,34-,35-,36-,37-,38-,44+,45+,48+,49+/m0/s1

> <INCHI_KEY>
PUFYJURQQMRQDS-RPLDIEPASA-N

> <FORMULA>
C49H64O20

> <MOLECULAR_WEIGHT>
973.031

> <EXACT_MASS>
972.399094461

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
101.2227812883631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
3.7245483166666666

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.843148884534449

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.217321528838632

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1609742527739035

> <JCHEM_POLAR_SURFACE_AREA>
288.28

> <JCHEM_REFRACTIVITY>
236.46250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011696 (Landomycin B)

     RDKit          3D

133141  0  0  0  0  0  0  0  0999 V2000
  -16.5318   -2.2224    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1914   -1.5986    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0507   -0.2501    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7848    0.3509    1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7890    1.6840    1.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6793   -0.4210    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8232   -1.8011    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0878   -2.3693    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6593   -2.6766    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3403   -2.0577    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7026   -2.3585   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2557   -0.6064    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3239    0.1797    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1511    1.5890    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0627    2.3821    1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7749    2.1495    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6397    3.4833    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7478    4.2817    1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3582    4.0081    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2543    3.2488    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3650    1.8344    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    1.1147    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2839    0.3755    0.7467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8790    0.1910   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.2549   -1.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5631    2.4753   -1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.2436   -0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5465    0.7660   -0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    1.5886   -1.1190 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8130    1.1093   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.1491   -1.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3694   -1.1136   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.4846    0.0929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0877   -1.0918    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -1.8224    1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -2.3395    0.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4907   -1.2530   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -1.0821   -0.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3484   -1.1442   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970   -0.5482   -1.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6795    0.4399   -2.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    0.0470   -0.5180 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3140   -0.8712   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5734   -0.2627   -0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0567   -0.2245    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4745    0.2276    1.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3321   -0.7549    1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105    0.7398    0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4454    1.9981   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6429   -0.2329   -1.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8169   -1.1286   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4750   -0.9617   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4356    0.4351    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5545    1.9153    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    0.2182    0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -3.1758   -0.2167 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4660   -3.1008   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -2.8521   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.5919   -2.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1645   -1.4437   -3.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.5623   -3.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2676    0.2120   -3.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    1.7378   -2.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    0.4138    0.8557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7905    0.3563    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.7885    1.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6932    1.3503    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9005   -0.0606    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989   -0.7988    0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3186   -1.5045    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5944   -3.0953    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7102   -2.6159    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9515    0.3288    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6362    2.2450    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6012    1.8930   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.0012    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    0.0183   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.9007   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0502   -1.1069    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -2.6306    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011696 (Landomycin B)

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     -16.532  -2.222   0.964  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.191  -1.599   0.989  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.051  -0.250   1.189  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.785   0.351   1.218  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.789   1.684   1.423  0.00  0.00           O+0
HETATM    6  C   UNK     0     -12.679  -0.421   1.045  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.823  -1.801   0.841  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.088  -2.369   0.817  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.659  -2.677   0.662  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.340  -2.058   0.576  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.703  -2.358  -0.649  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.256  -0.606   0.853  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.324   0.180   1.049  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.151   1.589   1.282  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.063   2.382   1.469  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.775   2.150   1.303  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.640   3.483   1.511  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.748   4.282   1.708  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.358   4.008   1.517  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.254   3.249   1.327  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.365   1.834   1.106  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.333   1.115   0.928  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.284   0.376   0.747  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.879   0.191  -0.723  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.929   1.255  -1.211  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.563   2.475  -1.008  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.652   1.244  -0.402  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.547   0.766  -0.987  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.466   1.589  -1.119  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.813   1.109  -0.480  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.262  -0.149  -1.145  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.369  -1.114  -0.143  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.695  -1.485   0.093  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.088  -1.092   1.512  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.340  -1.822   1.872  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.060  -2.340   0.619  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.491  -1.253  -0.096  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.874  -1.082  -0.144  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.348  -1.144  -1.573  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.697  -0.548  -1.714  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.680   0.440  -2.724  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336   0.047  -0.518  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.314  -0.871  -0.045  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.573  -0.263  -0.083  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.057  -0.225   1.346  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.475   0.228   1.386  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.332  -0.755   1.891  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.911   0.740   0.057  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.445   1.998  -0.239  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.643  -0.233  -1.076  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.817  -1.129  -1.317  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.475  -0.962  -0.847  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.436   0.435   0.604  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.555   1.915   0.918  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.092   0.218   0.319  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.152  -3.176  -0.217  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.466  -3.101  -1.700  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.792  -2.852  -0.014  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.389  -0.592  -2.286  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.165  -1.444  -3.070  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.020   0.562  -3.166  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.268   0.212  -3.943  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.205   1.738  -2.476  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.951   0.414   0.856  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.791   0.356   1.802  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.124   0.789   1.432  0.00  0.00           O+0
HETATM   67  C   UNK     0      -8.693   1.350   1.108  0.00  0.00           C+0
HETATM   68  C   UNK     0      -8.900  -0.061   0.875  0.00  0.00           C+0
HETATM   69  O   UNK     0      -7.899  -0.799   0.691  0.00  0.00           O+0
HETATM   70  H   UNK     0     -17.319  -1.504   0.714  0.00  0.00           H+0
HETATM   71  H   UNK     0     -16.594  -3.095   0.280  0.00  0.00           H+0
HETATM   72  H   UNK     0     -16.710  -2.616   1.991  0.00  0.00           H+0
HETATM   73  H   UNK     0     -15.951   0.329   1.324  0.00  0.00           H+0
HETATM   74  H   UNK     0     -14.636   2.245   1.550  0.00  0.00           H+0
HETATM   75  H   UNK     0     -14.160  -3.449   0.655  0.00  0.00           H+0
HETATM   76  H   UNK     0     -11.629  -3.464   1.491  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.840  -3.257  -0.289  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.658  -2.528   1.363  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.470  -3.322  -0.671  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.639   5.258   1.861  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.221   5.073   1.681  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.242   3.605   1.323  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.359  -0.728   1.088  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.558  -0.825  -0.877  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.837   0.318  -1.290  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.788   1.130  -2.278  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.467   2.794  -0.070  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.471   2.275  -0.050  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.643   2.621  -0.730  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.601   1.893  -0.645  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.738   1.001   0.620  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.320   0.018  -1.520  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.306  -0.901  -0.595  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.227   0.028   1.544  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.240  -1.295   2.204  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.050  -1.107   2.353  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.152  -2.631   2.593  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.875  -2.972   1.024  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.417  -1.844   0.423  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.359  -2.200  -1.937  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.619  -0.571  -2.227  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.388  -1.363  -2.114  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.864   1.000  -2.599  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.879   1.004  -0.814  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.507   0.769  -0.472  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.891  -1.198   1.862  0.00  0.00           H+0
HETATM  107  H   UNK     0      11.406   0.525   1.861  0.00  0.00           H+0
HETATM  108  H   UNK     0      13.551   1.083   2.107  0.00  0.00           H+0
HETATM  109  H   UNK     0      13.851  -1.304   2.585  0.00  0.00           H+0
HETATM  110  H   UNK     0      15.030   0.824   0.102  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.044   2.437   0.533  0.00  0.00           H+0
HETATM  112  H   UNK     0      13.468   0.371  -1.989  0.00  0.00           H+0
HETATM  113  H   UNK     0      15.297  -1.457  -0.359  0.00  0.00           H+0
HETATM  114  H   UNK     0      15.646  -0.596  -1.867  0.00  0.00           H+0
HETATM  115  H   UNK     0      14.527  -1.983  -1.953  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.747  -0.135   1.520  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.596   2.494  -0.031  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.606   2.251   1.411  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.364   2.137   1.619  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.228  -4.266   0.039  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.587  -3.540  -2.226  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.662  -2.070  -2.028  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.373  -3.706  -1.920  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.475  -1.177  -1.914  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.745  -2.313  -3.233  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.784   0.741  -3.916  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.087  -0.578  -4.703  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.662   1.081  -4.504  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.077  -0.202  -3.284  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.097  -0.652   0.505  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.140  -0.042   2.768  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.030  -0.391   1.433  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.250   1.308   1.892  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   73                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   74                                                       
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2   75                                                  
CONECT    9    7   10   76   77                                             
CONECT   10    9   11   12   78                                             
CONECT   11   10   79                                                       
CONECT   12   10   13   68                                                  
CONECT   13   12   14    6                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   67                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   80                                                       
CONECT   19   17   20   81                                                  
CONECT   20   19   21   82                                                  
CONECT   21   20   22   67                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   66   83                                             
CONECT   24   23   25   84   85                                             
CONECT   25   24   26   27   86                                             
CONECT   26   25   87                                                       
CONECT   27   25   28   64   88                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   63   89                                             
CONECT   30   29   31   90   91                                             
CONECT   31   30   32   59   92                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   58   93                                             
CONECT   34   33   35   94   95                                             
CONECT   35   34   36   96   97                                             
CONECT   36   35   37   56   98                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   55   99                                             
CONECT   39   38   40  100  101                                             
CONECT   40   39   41   42  102                                             
CONECT   41   40  103                                                       
CONECT   42   40   43   53  104                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   52  105                                             
CONECT   45   44   46  106  107                                             
CONECT   46   45   47   48  108                                             
CONECT   47   46  109                                                       
CONECT   48   46   49   50  110                                             
CONECT   49   48  111                                                       
CONECT   50   48   51   52  112                                             
CONECT   51   50  113  114  115                                             
CONECT   52   50   44                                                       
CONECT   53   42   54   55  116                                             
CONECT   54   53  117  118  119                                             
CONECT   55   53   38                                                       
CONECT   56   36   57   58  120                                             
CONECT   57   56  121  122  123                                             
CONECT   58   56   33                                                       
CONECT   59   31   60   61  124                                             
CONECT   60   59  125                                                       
CONECT   61   59   62   63  126                                             
CONECT   62   61  127  128  129                                             
CONECT   63   61   29                                                       
CONECT   64   27   65   66  130                                             
CONECT   65   64  131  132  133                                             
CONECT   66   64   23                                                       
CONECT   67   21   68   16                                                  
CONECT   68   67   69   12                                                  
CONECT   69   68                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    3                                                            
CONECT   74    5                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   54                                                            
CONECT  119   54                                                            
CONECT  120   56                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   59                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   62                                                            
CONECT  129   62                                                            
CONECT  130   64                                                            
CONECT  131   65                                                            
CONECT  132   65                                                            
CONECT  133   65                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  282    0
END
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3D PDB for NP0011696 (Landomycin B)

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SMILES for NP0011696 (Landomycin B)
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C7([H])[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@]([H])(O[H])C2([H])[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])C1=C([H])C(=C([H])C(O[H])=C31)C([H])([H])[H]
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INCHI for NP0011696 (Landomycin B)
InChI=1S/C49H64O20/c1-18-11-24-13-27(52)41-43(39(24)26(51)12-18)47(59)40-25(50)7-8-32(42(40)46(41)58)66-36-16-30(55)49(23(6)64-36)69-38-17-33(45(57)21(4)62-38)67-34-10-9-31(19(2)60-34)65-35-15-29(54)48(22(5)63-35)68-37-14-28(53)44(56)20(3)61-37/h7-8,11-12,19-23,27-31,33-38,44-45,48-57H,9-10,13-17H2,1-6H3/t19-,20+,21+,22+,23+,27+,28+,29+,30+,31-,33+,34-,35-,36-,37-,38-,44+,45+,48+,49+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC49H64O20
Average Mass973.0310 Da
Monoisotopic Mass972.39909 Da
IUPAC Name(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione
Traditional Name(6R)-8-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1,6,11-trihydroxy-3-methyl-5,6-dihydrotetraphene-7,12-dione
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)OC2=C3C(=O)C4=C(C(=O)C3=C(O)C=C2)C2=C(O)C=C(C)C=C2C[C@H]4O)O[C@H](C)[C@H]1O
InChI Identifier
InChI=1S/C49H64O20/c1-18-11-24-13-27(52)41-43(39(24)26(51)12-18)47(59)40-25(50)7-8-32(42(40)46(41)58)66-36-16-30(55)49(23(6)64-36)69-38-17-33(45(57)21(4)62-38)67-34-10-9-31(19(2)60-34)65-35-15-29(54)48(22(5)63-35)68-37-14-28(53)44(56)20(3)61-37/h7-8,11-12,19-23,27-31,33-38,44-45,48-57H,9-10,13-17H2,1-6H3/t19-,20+,21+,22+,23+,27+,28+,29+,30+,31-,33+,34-,35-,36-,37-,38-,44+,45+,48+,49+/m0/s1
InChI KeyPUFYJURQQMRQDS-RPLDIEPASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces cyanogenusLOTUS Database
Species Where Detected
Species NameSourceReference
Streptomyces sp. DSM 5087KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassAnthracenes  
Sub ClassAnthraquinones  
Direct ParentAnthraquinones  
Alternative Parents
Substituents
  • 9,10-anthraquinone
    • 

  • Anthraquinone
    • 

  • Phenanthrene
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • 1-naphthol
    • 

  • O-glycosyl compound
    • 

  • Naphthalene
    • 

  • Aryl ketone
    • 

  • Quinone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Oxane
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.7ALOGPS
logP3.72ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)8.22ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area288.28 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity236.46 m³·mol⁻¹ChemAxon
Polarizability101.22 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014017  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00017585  
Chemspider ID26389253  
KEGG Compound IDC18823  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53297405  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shaaban KA, Shepherd MD, Ahmed TA, Nybo SE, Leggas M, Rohr J: Pyramidamycins A-D and 3-hydroxyquinoline-2-carboxamide; cytotoxic benzamides from Streptomyces sp. DGC1. J Antibiot (Tokyo). 2012 Dec;65(12):615-22. doi: 10.1038/ja.2012.81. Epub 2012 Oct 10. [PubMed:23047245  ] 
  2. Henkel T, Rohr J, Beale JM, Schwenen L: Landomycins, new angucycline antibiotics from Streptomyces sp. I. Structural studies on landomycins A-D. J Antibiot (Tokyo). 1990 May;43(5):492-503. doi: 10.7164/antibiotics.43.492. [PubMed:2358402  ] 
  3. Khatri I, Subramanian S, Mayilraj S: Genome sequencing and annotation of Amycolatopsis azurea DSM 43854(T). Genom Data. 2014 Mar 12;2:44-5. doi: 10.1016/j.gdata.2013.12.003. eCollection 2014 Dec. [PubMed:26484067  ] 
  4. Peng A, Qu X, Liu F, Li X, Li E, Xie W: Angucycline Glycosides from an Intertidal Sediments Strain Streptomyces sp. and Their Cytotoxic Activity against Hepatoma Carcinoma Cells. Mar Drugs. 2018 Nov 27;16(12). pii: md16120470. doi: 10.3390/md16120470. [PubMed:30486371  ] 
  5. Zhu L, Luzhetskyy A, Luzhetska M, Mattingly C, Adams V, Bechthold A, Rohr J: Generation of new landomycins with altered saccharide patterns through over-expression of the glycosyltransferase gene lanGT3 in the biosynthetic gene cluster of landomycin A in Streptomyces cyanogenus S-136. Chembiochem. 2007 Jan 2;8(1):83-8. doi: 10.1002/cbic.200600360. [PubMed:17139690  ]