Np mrd loader

Showing NP-Card for Amycolatopsin C (NP0017136)

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Record Information
Version2.0
Created at2021-01-06 01:55:51 UTC
Updated at2026-02-16 14:13:53 UTC
NP-MRD IDNP0017136
Natural Product DOIhttps://doi.org/10.57994/0149
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmycolatopsin C
Provided ByNPAtlasNPAtlas Logo
Description Amycolatopsin C is found in Amycolatopsis. Amycolatopsin C was first documented in 2017 (PMID: 29066791).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017136 (Amycolatopsin C)


  Mrv1652307042107243D          

140142  0  0  0  0            999 V2000
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 53128  1  0  0  0  0
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 63137  1  0  0  0  0
 63138  1  0  0  0  0
 63139  1  0  0  0  0
 64140  1  0  0  0  0
M  END
Download

3D MOL for NP0017136 (Amycolatopsin C)

     RDKit          3D

140142  0  0  0  0  0  0  0  0999 V2000
   -9.3631    4.3019   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7377    3.2765   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5778    0.1539    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4447    0.5013    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   -0.1111    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3928    1.0341   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2226   -3.0600   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -3.2983   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -4.7964   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4404   -1.7794    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9733   -0.7482   -0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3202    2.3326    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    3.5959    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8540    4.7291    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0017136 (Amycolatopsin C)


  Mrv1652307042107243D          

140142  0  0  0  0            999 V2000
   -9.3631    4.3019   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7377    3.2765   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4958    2.1328   -0.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6099    2.4559    0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2720    1.2992    1.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5778    0.1539    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4447    0.5013    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   -0.1111    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2531   -1.3530   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.8420   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3928    1.0341   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0017136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])/C1=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C(=C(\[H])/C(=C(/[H])\C(=C([H])/[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)\C(=C(\[H])/C(/OC([H])([H])[H])=C\1/[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-25-17-26(2)19-34(49)36(58-11)23-35(30(6)47(55)43(60-13)42(52)46(8,54)37(64-47)15-14-16-56-9)62-44(53)29(5)21-33(57-10)22-32(24-48)20-28(4)40(27(3)18-25)63-45-39(51)38(50)41(59-12)31(7)61-45/h17-22,28,30-31,34-43,45,48-52,54-55H,14-16,23-24H2,1-13H3/b25-17-,26-19-,27-18-,29-21-,32-20+,33-22+/t28-,30-,31-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-,47+/m1/s1

> <INCHI_KEY>
VTVRDHRYRTVEOZ-JUEWTSQISA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.108

> <EXACT_MASS>
912.508250987

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.98323159046424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,7E,9R,10S,11Z,13Z,15Z,17S,18R,20R)-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-20-[(1R)-1-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.0664320913333336

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.13810932253177

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.759304418204012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.749851432644281

> <JCHEM_POLAR_SURFACE_AREA>
241.74999999999994

> <JCHEM_REFRACTIVITY>
241.55300000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,7E,9R,10S,11Z,13Z,15Z,17S,18R,20R)-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-20-[(1R)-1-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017136 (Amycolatopsin C)

     RDKit          3D

140142  0  0  0  0  0  0  0  0999 V2000
   -9.3631    4.3019   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7377    3.2765   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4958    2.1328   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6099    2.4559    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2720    1.2992    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778    0.1539    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4447    0.5013    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   -0.1111    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2531   -1.3530   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.8420   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3928    1.0341   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.6280    0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3000   -0.6583   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -1.6629    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0440   -2.9390   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -3.7583    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.7784    0.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5663   -1.8635    1.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -3.0600   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -3.2983   -1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -4.7964   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -2.3623   -2.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.7101   -3.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.7782   -4.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -1.8697   -3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037   -1.4105   -2.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -1.8271   -3.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -0.5132   -1.7740 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4483   -0.6409   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224   -0.6248    0.3251 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9008   -2.0156    0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.9937    2.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4404   -1.7794    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371   -0.9390    2.7627 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2014   -1.2978    4.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822   -0.3323    4.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -0.8497    1.7368 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8506   -0.0522    2.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879   -0.2117    0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9733   -0.7482   -0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    1.0242   -2.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6941    1.5755   -2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.5757   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    1.8252   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    2.3326    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    3.5959    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.5381   -1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    2.1285   -2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.2902   -3.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    1.7910   -4.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    3.4893   -2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    3.9480   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    5.3999   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    3.0845   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    3.8676    0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.7591   -0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -0.2978    1.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1490   -0.9144    2.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -0.3374    3.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.2745    2.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7851   -1.1435    3.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895   -1.1019    1.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8974   -1.2441    2.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6448   -2.1711    0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8540    4.7291    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4618    5.1591   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4456    4.0617   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4808    1.7542   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    1.4054   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6885    2.9865    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1430    3.2002    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109    0.9751    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358    1.6885    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281   -0.0526   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -2.0849    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    1.8661    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833    0.9101   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    0.2860   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    2.0886   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    0.4371    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -0.3861   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.1149   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -1.6331    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -4.7156    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -3.9993    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -3.3655    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -0.8889   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -2.8174    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -3.9214    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   -5.0433   -2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -5.1340   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -5.4032   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -2.2210   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    0.2729   -4.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.1228   -5.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.8673   -4.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804   -2.5095   -4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -2.2710   -4.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337   -1.0092   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088   -2.6121   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -0.6481   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.1270    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1970   -2.9697    2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657   -2.7432    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -1.4301    3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -0.9697    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    0.0619    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -0.0594    5.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -0.7231    5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277    0.6124    4.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312   -1.8794    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7613   -0.2957    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418    0.8721    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814   -1.7359   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.0621   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    1.1511   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    2.6649   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951    1.2734   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    1.8262   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    2.2647    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    1.6096    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    3.7265    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.3855   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.9783   -5.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3012    2.0155   -5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    4.2291   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5404   -2.5290    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for NP0017136 (Amycolatopsin C)

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      -9.363   4.302  -0.768  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.738   3.276  -1.425  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.496   2.133  -0.675  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.610   2.456   0.468  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.272   1.299   1.381  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.578   0.154   0.640  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.445   0.501   0.049  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.220  -0.111   0.458  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.253  -1.353  -0.151  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.204   0.842  -0.034  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.393   1.034  -1.574  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.748   0.628   0.227  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.300  -0.658  -0.404  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.588  -1.663   0.413  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.044  -2.939  -0.044  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.462  -3.758   0.958  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.945  -1.778   0.150  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.566  -1.863   1.420  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.223  -3.060  -0.539  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.423  -3.298  -1.836  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.659  -4.796  -2.059  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.374  -2.362  -2.903  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.309  -1.710  -3.596  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.733  -0.778  -4.674  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.725  -1.870  -3.615  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.704  -1.411  -2.881  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.130  -1.827  -3.223  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.542  -0.513  -1.774  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.448  -0.641  -0.876  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.822  -0.625   0.325  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.901  -2.016   0.788  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.796  -1.994   2.171  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.440  -1.779   2.731  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.737  -0.939   2.763  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.201  -1.298   4.007  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.982  -0.332   4.974  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.865  -0.850   1.737  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.851  -0.052   2.314  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.288  -0.212   0.508  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.973  -0.748  -0.629  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.421   1.024  -2.212  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.694   1.575  -2.651  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.832   1.576  -0.967  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.491   1.825  -0.771  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.320   2.333   0.601  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.827   3.596   0.746  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.482   1.538  -1.715  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.509   2.128  -2.368  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.242   1.290  -3.300  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.578   1.791  -4.575  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.141   3.489  -2.221  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.557   3.948  -1.175  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.879   5.400  -1.147  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.010   3.084  -0.037  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.409   3.868   0.931  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.983   1.759  -0.062  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.264  -0.298   1.924  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.149  -0.914   2.438  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.752  -0.337   3.661  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.413  -1.274   2.291  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.785  -1.143   3.620  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.590  -1.102   1.430  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.897  -1.244   2.224  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.645  -2.171   0.502  0.00  0.00           O+0
HETATM   65  H   UNK     0      -8.854   4.729   0.097  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.462   5.159  -1.508  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.446   4.062  -0.532  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.481   1.754  -0.352  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.981   1.405  -1.378  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.689   2.986   0.128  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.143   3.200   1.133  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.211   0.975   1.854  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.536   1.688   2.115  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.328  -0.053  -0.215  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.915  -2.085   0.401  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.437   1.866   0.387  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.483   0.910  -1.730  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.872   0.286  -2.151  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.176   2.089  -1.831  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.631   0.437   1.324  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.629  -0.386  -1.248  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.183  -1.115  -0.930  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.748  -1.633   1.504  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.800  -4.716   0.463  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.627  -3.999   1.657  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.331  -3.365   1.511  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.307  -0.889  -0.289  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.437  -2.817   1.686  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.272  -3.921   0.201  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.733  -5.043  -2.058  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.241  -5.134  -3.032  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.252  -5.403  -1.225  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.287  -2.221  -3.316  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.945   0.273  -4.496  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.157  -1.123  -5.672  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.658  -0.867  -4.791  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.180  -2.510  -4.459  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.242  -2.271  -4.193  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.834  -1.009  -3.092  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.409  -2.612  -2.464  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.526  -0.648  -1.320  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.222  -0.127   1.114  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.197  -2.970   2.597  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.866  -2.743   2.724  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.552  -1.430   3.800  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.868  -0.970   2.255  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.273   0.062   2.840  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.909  -0.059   5.115  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.335  -0.723   5.979  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.528   0.612   4.837  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.231  -1.879   1.556  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.761  -0.296   2.054  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.442   0.872   0.564  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.781  -1.736  -0.611  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.676   1.062  -2.986  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.050   1.151  -3.611  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.723   2.665  -2.826  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.495   1.273  -1.909  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.526   1.826  -0.170  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.219   2.265   1.249  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.593   1.610   1.159  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.293   3.727   1.568  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.313   0.386  -1.946  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.138   0.978  -5.077  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.308   2.629  -4.472  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.301   2.015  -5.174  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.384   4.229  -2.992  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.671   5.764  -0.115  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.288   6.003  -1.827  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.957   5.523  -1.381  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.480   0.594   2.549  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.845  -0.850   4.045  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.486   0.724   3.517  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.539  -0.433   4.442  0.00  0.00           H+0
HETATM  135  H   UNK     0      -5.008  -2.326   2.174  0.00  0.00           H+0
HETATM  136  H   UNK     0      -5.758  -2.022   4.114  0.00  0.00           H+0
HETATM  137  H   UNK     0      -7.900  -0.587   3.095  0.00  0.00           H+0
HETATM  138  H   UNK     0      -8.714  -1.124   1.520  0.00  0.00           H+0
HETATM  139  H   UNK     0      -7.914  -2.296   2.585  0.00  0.00           H+0
HETATM  140  H   UNK     0      -7.540  -2.529   0.376  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   68   69                                             
CONECT    4    3    5   70   71                                             
CONECT    5    4    6   72   73                                             
CONECT    6    5    7   62   74                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   57                                             
CONECT    9    8   75                                                       
CONECT   10    8   11   12   76                                             
CONECT   11   10   77   78   79                                             
CONECT   12   10   13   56   80                                             
CONECT   13   12   14   81   82                                             
CONECT   14   13   15   17   83                                             
CONECT   15   14   16                                                       
CONECT   16   15   84   85   86                                             
CONECT   17   14   18   19   87                                             
CONECT   18   17   88                                                       
CONECT   19   17   20   89                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   90   91   92                                             
CONECT   22   20   23   93                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   94   95   96                                             
CONECT   25   23   26   97                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   98   99  100                                             
CONECT   28   26   29   41  101                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   39  102                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34  103                                             
CONECT   33   32  104  105  106                                             
CONECT   34   32   35   37  107                                             
CONECT   35   34   36                                                       
CONECT   36   35  108  109  110                                             
CONECT   37   34   38   39  111                                             
CONECT   38   37  112                                                       
CONECT   39   37   40   30  113                                             
CONECT   40   39  114                                                       
CONECT   41   28   42   43  115                                             
CONECT   42   41  116  117  118                                             
CONECT   43   41   44  119                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46  120  121                                             
CONECT   46   45  122                                                       
CONECT   47   44   48  123                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49  124  125  126                                             
CONECT   51   48   52  127                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52  128  129  130                                             
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   12                                                       
CONECT   57    8   58   60  131                                             
CONECT   58   57   59                                                       
CONECT   59   58  132  133  134                                             
CONECT   60   57   61   62  135                                             
CONECT   61   60  136                                                       
CONECT   62   60   63   64    6                                             
CONECT   63   62  137  138  139                                             
CONECT   64   62  140                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   16                                                            
CONECT   85   16                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   27                                                            
CONECT   99   27                                                            
CONECT  100   27                                                            
CONECT  101   28                                                            
CONECT  102   30                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   43                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   46                                                            
CONECT  123   47                                                            
CONECT  124   50                                                            
CONECT  125   50                                                            
CONECT  126   50                                                            
CONECT  127   51                                                            
CONECT  128   53                                                            
CONECT  129   53                                                            
CONECT  130   53                                                            
CONECT  131   57                                                            
CONECT  132   59                                                            
CONECT  133   59                                                            
CONECT  134   59                                                            
CONECT  135   60                                                            
CONECT  136   61                                                            
CONECT  137   63                                                            
CONECT  138   63                                                            
CONECT  139   63                                                            
CONECT  140   64                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  284    0
END
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3D PDB for NP0017136 (Amycolatopsin C)

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SMILES for NP0017136 (Amycolatopsin C)
[H]OC([H])([H])/C1=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C(=C(\[H])/C(=C(/[H])\C(=C([H])/[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)\C(=C(\[H])/C(/OC([H])([H])[H])=C\1/[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0017136 (Amycolatopsin C)
InChI=1S/C47H76O17/c1-25-17-26(2)19-34(49)36(58-11)23-35(30(6)47(55)43(60-13)42(52)46(8,54)37(64-47)15-14-16-56-9)62-44(53)29(5)21-33(57-10)22-32(24-48)20-28(4)40(27(3)18-25)63-45-39(51)38(50)41(59-12)31(7)61-45/h17-22,28,30-31,34-43,45,48-52,54-55H,14-16,23-24H2,1-13H3/b25-17-,26-19-,27-18-,29-21-,32-20+,33-22+/t28-,30-,31-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-,47+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC47H76O17
Average Mass913.1080 Da
Monoisotopic Mass912.50825 Da
IUPAC Name(3Z,5E,7E,9R,10S,11Z,13Z,15Z,17S,18R,20R)-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-20-[(1R)-1-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
Traditional Name(3Z,5E,7E,9R,10S,11Z,13Z,15Z,17S,18R,20R)-10-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-20-[(1R)-1-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
CAS Registry NumberNot Available
SMILES
COCCC[C@H]1O[C@@](O)([C@H](C)C2CC(OC)C(O)\C=C(\C)/C=C(/C)\C=C(C)/C(O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3O)C(C)\C=C(\CO)/C=C(/OC)\C=C(C)/C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O
InChI Identifier
InChI=1S/C47H76O17/c1-25-17-26(2)19-34(49)36(58-11)23-35(30(6)47(55)43(60-13)42(52)46(8,54)37(64-47)15-14-16-56-9)62-44(53)29(5)21-33(57-10)22-32(24-48)20-28(4)40(27(3)18-25)63-45-39(51)38(50)41(59-12)31(7)61-45/h17-22,28,30-31,34-43,45,48-52,54-55H,14-16,23-24H2,1-13H3/b25-17-,26-19-,27-18-,29-21-,32-20+,33-22+/t28?,30-,31-,34?,35?,36?,37-,38-,39-,40?,41-,42-,43-,45-,46-,47+/m1/s1
InChI KeyVTVRDHRYRTVEOZ-JUEWTSQISA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)[email protected]Not AvailableNot Available2022-12-22View Spectrum
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
AmycolatopsisNPAtlas
Amycolatopsis sp. MST-108494
      Not Available
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
logP2.07ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.76ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area241.75 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity241.55 m³·mol⁻¹ChemAxon
Polarizability97.98 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Khalil ZG, Salim AA, Vuong D, Crombie A, Lacey E, Blumenthal A, Capon RJ: Amycolatopsins A-C: antimycobacterial glycosylated polyketide macrolides from the Australian soil Amycolatopsis sp. MST-108494. J Antibiot (Tokyo). 2017 Dec;70(12):1097-1103. doi: 10.1038/ja.2017.119. Epub 2017 Oct 25. [PubMed:29066791  ] 
  2. DOI: 10.1038/ja.2017.119
  3. PMID: 29066791