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Showing NP-Card for Vineomycin A1 (NP0015074)

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Record Information
Version2.0
Created at2021-01-06 00:11:36 UTC
Updated at2021-07-15 17:18:58 UTC
NP-MRD IDNP0015074
Secondary Accession NumbersNone
Natural Product Identification
Common NameVineomycin A1
Provided ByNPAtlasNPAtlas Logo
Description Vineomycin A1 is found in Streptomyces and Streptomyces sp. No.1894. Vineomycin A1 was first documented in 2016 (PMID: 26728112). Based on a literature review very few articles have been published on 4a,8,12b-trihydroxy-9-[4-hydroxy-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015074 (Vineomycin A1)


  Mrv1652307042107093D          

125133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0015074 (Vineomycin A1)

     RDKit          3D

125133  0  0  0  0  0  0  0  0999 V2000
   13.4974    4.9999   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7347    3.6363   -0.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6185    3.0200    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    2.0529    1.5809 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0969    1.5007    1.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993    0.7814    0.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9461   -0.5206    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823   -1.1588    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0015074 (Vineomycin A1)


  Mrv1652307042107093D          

125133  0  0  0  0            999 V2000
   13.4974    4.9999   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7347    3.6363   -0.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6185    3.0200    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    2.0529    1.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0969    1.5007    1.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993    0.7814    0.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9461   -0.5206    1.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8823   -1.1588    0.5697 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7946   -0.1334    0.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5328   -0.5923    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.6286   -0.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6421    0.5123    0.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2996    1.7109   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.3479   -1.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9263   -0.9735   -0.7396 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4870   -1.0535   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.8967   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -1.1307   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -1.5483   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.7124    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -1.4815    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -1.6416    1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -2.0979    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -2.2488    2.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -2.3206    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7343   -1.7869   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.6115   -2.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -2.3196   -0.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5609   -0.9968   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -3.0567   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -3.3071   -2.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0119   -3.5148   -1.1289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8240   -2.8515   -0.0657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6531   -3.9987    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5860   -1.8948   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2566   -0.9603    0.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9679    0.4221   -0.4930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2614    0.7990   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2624    1.1326   -0.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5637    1.0743   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2097    2.2921   -0.5294 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3071    2.4534   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3430    3.2884   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2873    4.0374    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2328    4.7601    0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0347    3.8654    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.2020    4.4341    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7679    2.4794    0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0620    0.0419    0.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3160   -0.2461    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6428   -1.0859    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0207   -2.3212    1.1176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6617   -2.9404    1.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8690   -4.3635    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -3.0051    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -2.7329    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -1.7415    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -1.9583   -0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0089   -2.4834   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697    1.0679    1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713    1.6655    0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0125    1.7679   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7419    0.8811    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2181    1.2817   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3789    2.7083   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9925    3.1140   -1.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5278    5.7216    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3701    5.2344   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5490    5.1074   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596    3.7992    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374    2.4772    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8885    0.6181   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733   -0.4196    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7721   -1.2319    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -1.3496   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5526   -2.1363    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160    0.0518   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968   -0.3564   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    0.3309    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    2.2655    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    1.2240   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    0.4419   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.5870   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.5720   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0085   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.9132    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.3122   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -4.6336   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -3.2489   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712   -4.4431    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6023   -3.6354    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802   -4.8452   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9301   -0.9687    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    0.4609   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023    1.1614    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1254    1.6721   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6363   -0.1045   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9818    2.1290    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4918    3.1167   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3956    1.9243   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1676    3.4284   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1735    4.3427    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9641    3.6989    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4451    5.2994    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2174    4.8478    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225    0.3479    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1868   -1.1869    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4763    0.5587    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2196   -0.2338    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6777   -4.9150    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2865   -3.2498   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6153    2.6508   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5005    0.8404   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9756    1.9121   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5459    0.5493   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C(=O)C([H])=C4[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@@]1(O[H])C(=O)C([H])([H])[C@@](O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C(=O)C([H])=C4[H])C([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33+,34-,35-,37+,38+,39-,40+,46+,47+,48-,49+/m1/s1

> <INCHI_KEY>
YHSTYYHRDFATAQ-UHFFFAOYSA-N

> <FORMULA>
C49H58O18

> <MOLECULAR_WEIGHT>
934.985

> <EXACT_MASS>
934.362315028

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
100.39113641170661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2R,5S,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5R,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
4.2624902283333315

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154582713254579

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789803742492006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2294463928102664

> <JCHEM_POLAR_SURFACE_AREA>
249.33999999999992

> <JCHEM_REFRACTIVITY>
235.8897

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2R,5S,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5R,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015074 (Vineomycin A1)

     RDKit          3D

125133  0  0  0  0  0  0  0  0999 V2000
   13.4974    4.9999   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7347    3.6363   -0.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6185    3.0200    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    2.0529    1.5809 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0969    1.5007    1.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993    0.7814    0.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9461   -0.5206    1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823   -1.1588    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946   -0.1334    0.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5328   -0.5923    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.6286   -0.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6421    0.5123    0.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2996    1.7109   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.3479   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.9735   -0.7396 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4870   -1.0535   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.8967   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -1.1307   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -1.5483   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.7124    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -1.4815    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0015074 (Vineomycin A1)

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      13.497   5.000  -0.609  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.735   3.636  -0.022  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.618   3.020   0.431  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.250   2.053   1.581  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.097   1.501   1.811  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.399   0.781   0.886  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.946  -0.521   1.463  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.882  -1.159   0.570  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.795  -0.133   0.410  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.533  -0.592   0.814  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.644  -0.629  -0.228  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.642   0.512   0.030  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.300   1.711  -0.067  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.576   0.348  -1.101  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.926  -0.974  -0.740  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.487  -1.054  -0.859  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.814  -0.897  -2.041  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.473  -1.131  -2.190  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.287  -1.548  -1.099  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.353  -1.712   0.105  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.698  -1.482   0.247  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.342  -1.642   1.414  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.497  -2.098   1.222  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.050  -2.249   2.369  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.937  -2.321   1.119  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.557  -2.181  -0.064  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.734  -1.787  -1.182  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.209  -1.611  -2.353  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.984  -2.320  -0.148  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.561  -0.997  -0.241  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.593  -3.057  -1.271  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.016  -3.307  -2.276  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.012  -3.515  -1.129  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.824  -2.852  -0.066  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.653  -3.999   0.563  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.586  -1.895  -0.595  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.257  -0.960   0.046  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.968   0.422  -0.493  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.261   0.799  -1.275  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.262   1.133  -0.163  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.564   1.074  -0.520  0.00  0.00           O+0
HETATM   42  C   UNK     0     -12.210   2.292  -0.529  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.307   2.453  -1.474  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.343   3.288  -1.251  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.287   4.037   0.035  0.00  0.00           C+0
HETATM   46  O   UNK     0     -15.233   4.760   0.419  0.00  0.00           O+0
HETATM   47  C   UNK     0     -13.035   3.865   0.815  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.202   4.434   2.179  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.768   2.479   0.820  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.062   0.042   0.894  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.316  -0.246   1.670  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.643  -1.086   0.135  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.021  -2.321   1.118  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.662  -2.940   1.059  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.869  -4.364   0.716  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.936  -3.005   2.269  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.642  -2.733   2.333  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.578  -1.742   0.188  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.908  -1.958  -0.243  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.009  -2.483  -1.664  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.070   1.068   1.062  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.171   1.666   0.528  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.012   1.768  -0.977  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.742   0.881   0.438  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.218   1.282  -0.649  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.379   2.708  -0.992  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.992   3.114  -1.988  0.00  0.00           O+0
HETATM   68  H   UNK     0      13.528   5.722   0.246  0.00  0.00           H+0
HETATM   69  H   UNK     0      14.370   5.234  -1.234  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.549   5.107  -1.145  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.460   3.799   0.823  0.00  0.00           H+0
HETATM   72  H   UNK     0      14.137   2.477   1.403  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.889   0.618  -0.085  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.573  -0.420   2.517  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.772  -1.232   1.490  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.437  -1.350  -0.412  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.553  -2.136   0.899  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.716   0.052  -0.703  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.097  -0.356  -1.204  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.219   0.331   1.017  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.076   2.265   0.720  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.881   1.224  -0.999  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.082   0.442  -2.040  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.235  -1.587  -1.754  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.369  -0.572  -2.933  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.042  -1.008  -3.143  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.181  -1.913   2.317  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.896  -0.312  -0.083  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.105  -4.634  -1.139  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.488  -3.249  -2.143  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.071  -4.443   1.397  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.602  -3.635   0.981  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.780  -4.845  -0.178  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.930  -0.969   1.146  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.161   0.461  -1.236  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.802   1.161   0.312  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.125   1.672  -1.901  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.636  -0.105  -1.779  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.982   2.129   0.162  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.492   3.117  -0.543  0.00  0.00           H+0
HETATM  101  H   UNK     0     -13.396   1.924  -2.421  0.00  0.00           H+0
HETATM  102  H   UNK     0     -15.168   3.428  -1.913  0.00  0.00           H+0
HETATM  103  H   UNK     0     -12.174   4.343   0.278  0.00  0.00           H+0
HETATM  104  H   UNK     0     -12.964   3.699   2.979  0.00  0.00           H+0
HETATM  105  H   UNK     0     -12.445   5.299   2.243  0.00  0.00           H+0
HETATM  106  H   UNK     0     -14.217   4.848   2.315  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.223   0.348   1.527  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.187  -1.187   2.229  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.476   0.559   2.409  0.00  0.00           H+0
HETATM  110  H   UNK     0     -12.220  -0.234   1.021  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.473  -2.557   2.067  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.908  -1.213   1.079  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.678  -4.915   1.504  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.437  -3.281   3.234  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.154  -2.817   3.294  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.351  -2.676   0.437  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.019  -2.999  -1.737  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.108  -1.618  -2.378  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.287  -3.250  -1.940  0.00  0.00           H+0
HETATM  120  H   UNK     0      10.281   2.709   0.935  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.615   2.651  -1.383  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.501   0.840  -1.384  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.976   1.912  -1.325  0.00  0.00           H+0
HETATM  124  H   UNK     0      13.586  -0.041   0.834  0.00  0.00           H+0
HETATM  125  H   UNK     0      14.546   0.549  -1.434  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   66   71                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   64   72                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   62   73                                             
CONECT    7    6    8   74   75                                             
CONECT    8    7    9   76   77                                             
CONECT    9    8   10   61   78                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   59   79                                             
CONECT   12   11   13   14   80                                             
CONECT   13   12   81                                                       
CONECT   14   12   15   82   83                                             
CONECT   15   14   16   58   84                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   85                                                  
CONECT   18   17   19   86                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   87                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   57                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   19                                                  
CONECT   28   27                                                            
CONECT   29   26   30   31   54                                             
CONECT   30   29   88                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   89   90                                             
CONECT   34   33   35   36   53                                             
CONECT   35   34   91   92   93                                             
CONECT   36   34   37                                                       
CONECT   37   36   38   52   94                                             
CONECT   38   37   39   95   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   50   99                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   49  100                                             
CONECT   43   42   44  101                                                  
CONECT   44   43   45  102                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49  103                                             
CONECT   48   47  104  105  106                                             
CONECT   49   47   42                                                       
CONECT   50   40   51   52  107                                             
CONECT   51   50  108  109  110                                             
CONECT   52   50   37                                                       
CONECT   53   34   54  111  112                                             
CONECT   54   53   55   56   29                                             
CONECT   55   54  113                                                       
CONECT   56   54   57  114                                                  
CONECT   57   56   25  115                                                  
CONECT   58   15   59                                                       
CONECT   59   58   60   11  116                                             
CONECT   60   59  117  118  119                                             
CONECT   61    9   62                                                       
CONECT   62   61   63    6  120                                             
CONECT   63   62  121  122  123                                             
CONECT   64    4   65  124                                                  
CONECT   65   64   66  125                                                  
CONECT   66   65   67    2                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    4                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    7                                                            
CONECT   76    8                                                            
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   15                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   22                                                            
CONECT   88   30                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   51                                                            
CONECT  110   51                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   55                                                            
CONECT  114   56                                                            
CONECT  115   57                                                            
CONECT  116   59                                                            
CONECT  117   60                                                            
CONECT  118   60                                                            
CONECT  119   60                                                            
CONECT  120   62                                                            
CONECT  121   63                                                            
CONECT  122   63                                                            
CONECT  123   63                                                            
CONECT  124   64                                                            
CONECT  125   65                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  266    0
END
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3D PDB for NP0015074 (Vineomycin A1)

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SMILES for NP0015074 (Vineomycin A1)
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C(=O)C([H])=C4[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@@]1(O[H])C(=O)C([H])([H])[C@@](O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C(=O)C([H])=C4[H])C([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])=C3[H]
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INCHI for NP0015074 (Vineomycin A1)
InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33+,34-,35-,37+,38+,39-,40+,46+,47+,48-,49+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC49H58O18
Average Mass934.9850 Da
Monoisotopic Mass934.36232 Da
IUPAC Name(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2R,5S,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5R,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
Traditional Name(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(4S,5R,6S)-4-hydroxy-6-methyl-5-{[(2R,5S,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5R,6R)-6-methyl-5-{[(2R,6R)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione
CAS Registry NumberNot Available
SMILES
CC1OC(CCC1OC1OC(C)C(=O)C=C1)OC1C(C)OC(CC1O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC3(O)CC(C)(CC(=O)C13O)OC1CCC(OC3OC(C)C(=O)C=C3)C(C)O1)C2=O
InChI Identifier
InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-39(62-24(33)3)66-46-26(5)59-35(19-32(46)52)27-7-8-28-41(43(27)54)44(55)29-17-18-48(57)21-47(6,20-36(53)49(48,58)42(29)45(28)56)67-40-16-12-34(25(4)63-40)65-38-14-10-31(51)23(2)61-38/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3
InChI KeyYHSTYYHRDFATAQ-UHFFFAOYSA-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 sp. No.1894Bacteria
Chemical Taxonomy
ClassificationNot classified
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
logP2.86ALOGPS
logP4.26ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)7.79ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area249.34 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity235.89 m³·mol⁻¹ChemAxon
Polarizability100.39 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA017848  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3653212  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4454262  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hu Z, Qin L, Wang Q, Ding W, Chen Z, Ma Z: Angucycline antibiotics and its derivatives from marine-derived actinomycete Streptomyces sp. A6H. Nat Prod Res. 2016 Nov;30(22):2551-2558. doi: 10.1080/14786419.2015.1120730. Epub 2016 Jan 4. [PubMed:26728112  ]