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Showing NP-Card for Arylomycin A5 (NP0004293)

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Record Information
Version2.0
Created at2020-12-09 01:48:02 UTC
Updated at2021-07-15 16:48:47 UTC
NP-MRD IDNP0004293
Secondary Accession NumbersNone
Natural Product Identification
Common NameArylomycin A5
Provided ByNPAtlasNPAtlas Logo
Description(11S)-14-(2-{[(2R)-2-{[(2R)-2-(N,12-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-N-methylacetamido)-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]Icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Arylomycin A5 is found in Streptomyces sp. Tue 6075. Based on a literature review very few articles have been published on (11S)-14-(2-{[(2R)-2-{[(2R)-2-(N,12-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-N-methylacetamido)-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]Icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004293 (Arylomycin A5)


  Mrv1652307012117513D          

125127  0  0  0  0            999 V2000
   14.9487   -2.4400   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5592   -1.8967    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5684   -0.9462    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163   -1.1004   -1.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6617   -0.6141   -0.8612 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1699    0.1928   -1.9999 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7985    0.6729   -2.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2294    1.5299   -0.9671 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0770    0.9292    0.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4405    1.9378    1.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2822    1.3595    2.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5480    0.1068    2.8810 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1518   -0.1067    2.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5006    0.0172    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    0.8311    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.8386    0.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.8846    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.6737   -0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2193   -0.8298   -1.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2141    0.0305   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.6308   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    1.4795    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.8463   -0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3335    3.0435    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0004293 (Arylomycin A5)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   14.9487   -2.4400   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5592   -1.8967    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5684   -0.9462    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163   -1.1004   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6617   -0.6141   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1699    0.1928   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7985    0.6729   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    1.5299   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004293 (Arylomycin A5)


  Mrv1652307012117513D          

125127  0  0  0  0            999 V2000
   14.9487   -2.4400   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5592   -1.8967    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5684   -0.9462    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163   -1.1004   -1.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6617   -0.6141   -0.8612 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1699    0.1928   -1.9999 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7985    0.6729   -2.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2294    1.5299   -0.9671 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0770    0.9292    0.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4405    1.9378    1.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2822    1.3595    2.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5480    0.1068    2.8810 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1518   -0.1067    2.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5006    0.0172    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    0.8311    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.8386    0.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.8846    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.6737   -0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2193   -0.8298   -1.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2141    0.0305   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.6308   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    1.4795    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8118    2.0390   -0.6946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3335    3.0435    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9272    2.5484    0.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7316    1.7251   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    1.3484   -1.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727    1.3692   -0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725    1.8175    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    0.5522   -1.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.0119   -2.5047    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5708   -2.6239    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3657   -2.3827    0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3274   -3.1888   -0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6601   -4.3676    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1681   -4.5918    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5660   -5.2857   -0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7019   -2.4338   -0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3983   -0.9536   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8339   -0.3997    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3492    0.8240    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4041    1.4764    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9909    2.6558    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9615    0.9139   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4800   -0.2961   -1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5868    1.4923   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4639    0.6560   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    1.2395   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402    2.6285   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2146    3.4699   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4670    2.8519   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6118    3.6635   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489   -1.9094   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8353   -3.5143   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4776   -2.3337    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8658   -2.7009    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3285   -1.2063    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5932   -0.9212    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8158    0.0795    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7564   -0.2246   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0842   -1.7251   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    0.0145    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0852   -1.4919   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    1.0832   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460   -0.3813   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394    1.1610   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1126   -0.2475   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8077    2.5058   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145    1.8916   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0136    0.5846    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    0.0073    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    2.7197    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424    2.4813    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3362    1.3012    3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8204    2.1691    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -0.7634    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7197   -0.1754    3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.1748    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    0.4985    3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925   -2.5930    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -2.5391    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -1.5198    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -1.4907   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.8634   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -0.8270   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    0.8418   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.0170   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.6118   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    2.6422    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    3.2793    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    3.9774    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    3.7780   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    1.9648    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    3.4980    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6560    1.6488    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0911   -2.5283   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C2=C([H])C(=C(O[H])C([H])=C2[H])C2=C(O[H])C([H])=C([H])C(=C2[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H64N6O11/c1-26(2)15-13-11-9-7-8-10-12-14-16-37(54)49(5)34(25-51)42(58)46-27(3)40(56)45-24-38(55)50(6)39-30-18-20-36(53)32(23-30)31-21-29(17-19-35(31)52)22-33(44(60)61)48-41(57)28(4)47-43(39)59/h17-21,23,26-28,33-34,39,51-53H,7-16,22,24-25H2,1-6H3,(H,45,56)(H,46,58)(H,47,59)(H,48,57)(H,60,61)/t27-,28+,33-,34-,39-/m1/s1

> <INCHI_KEY>
CMOSQWNMDWRORC-XSJZXWMKSA-N

> <FORMULA>
C44H64N6O11

> <MOLECULAR_WEIGHT>
853.027

> <EXACT_MASS>
852.463306905

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
93.4177158006195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,11S,14R)-14-{2-[(2R)-2-[(2R)-2-(N,12-dimethyltridecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.9133002503333354

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.677063920800661

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535352999210764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
255.00999999999996

> <JCHEM_REFRACTIVITY>
225.97980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,11S,14R)-14-{2-[(2R)-2-[(2R)-2-(N,12-dimethyltridecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004293 (Arylomycin A5)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   14.9487   -2.4400   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5592   -1.8967    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5684   -0.9462    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163   -1.1004   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6617   -0.6141   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1699    0.1928   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7985    0.6729   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    1.5299   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770    0.9292    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405    1.9378    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822    1.3595    2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    0.1068    2.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518   -0.1067    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.0172    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    0.8311    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.8386    0.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.8846    1.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.6737   -0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2193   -0.8298   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    0.0305   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.6308   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    1.4795    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.8463   -0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    2.0390   -0.6946 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3335    3.0435    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    1.7618   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    0.5983   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    2.8072   -0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    2.5484    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004293 (Arylomycin A5)

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      14.949  -2.440  -0.139  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.559  -1.897   0.042  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.568  -0.946   1.243  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.116  -1.100  -1.179  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.662  -0.614  -0.861  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.170   0.193  -2.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.799   0.673  -2.024  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.229   1.530  -0.967  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.077   0.929   0.390  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.441   1.938   1.350  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.282   1.359   2.699  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.548   0.107   2.881  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.152  -0.107   2.620  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.501   0.017   1.325  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.836   0.831   0.461  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.382  -0.839   0.994  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.052  -1.885   1.942  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.588  -0.674  -0.157  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.219  -0.830  -1.494  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.214   0.031  -1.830  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.836   0.631  -0.026  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.356   1.480   0.711  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.633   0.846  -0.698  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.812   2.039  -0.695  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.333   3.043   0.391  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.584   1.762  -0.402  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.002   0.598  -0.231  0.00  0.00           O+0
HETATM   28  N   UNK     0      -1.579   2.807  -0.279  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.927   2.548   0.049  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.732   1.725  -0.854  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.217   1.348  -1.928  0.00  0.00           O+0
HETATM   32  N   UNK     0      -5.073   1.369  -0.488  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.572   1.817   0.783  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.912   0.552  -1.405  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.906  -0.762  -0.652  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.679  -1.192  -0.553  0.00  0.00           O+0
HETATM   37  N   UNK     0      -6.879  -1.541  -0.082  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.839  -2.535  -0.528  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.128  -3.914  -0.306  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.012  -2.505   0.403  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.571  -2.624   1.650  0.00  0.00           O+0
HETATM   42  N   UNK     0     -10.366  -2.383   0.238  0.00  0.00           N+0
HETATM   43  C   UNK     0     -11.327  -3.189  -0.429  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.660  -4.368   0.399  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.168  -4.592   1.534  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.566  -5.286  -0.100  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.702  -2.434  -0.598  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.398  -0.954  -0.545  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.834  -0.400   0.654  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.349   0.824   1.113  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.404   1.476   0.337  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.991   2.656   0.896  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.961   0.914  -0.885  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.480  -0.296  -1.328  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.587   1.492  -1.323  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.464   0.656  -1.500  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.232   1.240  -1.456  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.140   2.628  -1.268  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.215   3.470  -1.115  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.467   2.852  -1.147  0.00  0.00           C+0
HETATM   61  O   UNK     0     -10.612   3.664  -1.007  0.00  0.00           O+0
HETATM   62  H   UNK     0      15.449  -1.909  -0.967  0.00  0.00           H+0
HETATM   63  H   UNK     0      14.835  -3.514  -0.407  0.00  0.00           H+0
HETATM   64  H   UNK     0      15.478  -2.334   0.833  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.866  -2.701   0.278  0.00  0.00           H+0
HETATM   66  H   UNK     0      14.329  -1.206   1.989  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.593  -0.921   1.737  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.816   0.080   0.851  0.00  0.00           H+0
HETATM   69  H   UNK     0      13.756  -0.225  -1.330  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.084  -1.725  -2.071  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.873   0.015   0.057  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.085  -1.492  -0.597  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.886   1.083  -2.093  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.346  -0.381  -2.969  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.639   1.161  -3.053  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.113  -0.248  -2.144  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.808   2.506  -0.906  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.214   1.892  -1.343  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.014   0.585   0.812  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.412   0.007   0.340  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.298   2.720   1.470  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.642   2.481   0.913  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.336   1.301   3.144  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.820   2.169   3.341  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.168  -0.763   2.413  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.720  -0.175   3.997  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.907  -1.175   2.990  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.550   0.499   3.404  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.893  -2.593   2.124  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.234  -2.539   1.543  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.669  -1.520   2.905  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.789  -1.491  -0.122  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.652  -1.863  -1.520  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.380  -0.827  -2.238  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.806   0.842  -2.277  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.282   0.017  -1.291  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.984   2.612  -1.608  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.175   2.642   1.393  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.364   3.279   0.096  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.751   3.977   0.175  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.241   3.778  -0.444  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.908   1.965   1.032  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.461   3.498   0.355  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.656   1.649   0.903  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.107   1.247   1.630  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.278   2.874   0.956  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.322   0.416  -2.279  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.957  -1.428   1.019  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.091  -2.528  -1.579  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.580  -4.642  -0.997  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.200  -4.156   0.749  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.082  -3.724  -0.585  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.785  -1.510   0.722  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.038  -3.470  -1.463  0.00  0.00           H+0
HETATM  115  H   UNK     0     -13.406  -4.946  -0.575  0.00  0.00           H+0
HETATM  116  H   UNK     0     -13.241  -2.710   0.324  0.00  0.00           H+0
HETATM  117  H   UNK     0     -13.203  -2.889  -1.390  0.00  0.00           H+0
HETATM  118  H   UNK     0     -13.590  -0.902   1.294  0.00  0.00           H+0
HETATM  119  H   UNK     0     -12.726   1.237   2.056  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.313   3.019   1.740  0.00  0.00           H+0
HETATM  121  H   UNK     0     -11.280  -0.650  -2.423  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.573  -0.411  -1.878  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.130   3.094  -1.248  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.134   4.531  -0.980  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.494   4.653  -0.888  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   66   67   68                                             
CONECT    4    2    5   69   70                                             
CONECT    5    4    6   71   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    8   75   76                                             
CONECT    8    7    9   77   78                                             
CONECT    9    8   10   79   80                                             
CONECT   10    9   11   81   82                                             
CONECT   11   10   12   83   84                                             
CONECT   12   11   13   85   86                                             
CONECT   13   12   14   87   88                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   89   90   91                                             
CONECT   18   16   19   21   92                                             
CONECT   19   18   20   93   94                                             
CONECT   20   19   95                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   96                                                  
CONECT   24   23   25   26   97                                             
CONECT   25   24   98   99  100                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29  101                                                  
CONECT   29   28   30  102  103                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32  104  105  106                                             
CONECT   34   32   35   57  107                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  108                                                  
CONECT   38   37   39   40  109                                             
CONECT   39   38  110  111  112                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  113                                                  
CONECT   43   42   44   47  114                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44  115                                                       
CONECT   47   43   48  116  117                                             
CONECT   48   47   49   54                                                  
CONECT   49   48   50  118                                                  
CONECT   50   49   51  119                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  120                                                       
CONECT   53   51   54   55                                                  
CONECT   54   53   48  121                                                  
CONECT   55   53   56   60                                                  
CONECT   56   55   57  122                                                  
CONECT   57   56   58   34                                                  
CONECT   58   57   59  123                                                  
CONECT   59   58   60  124                                                  
CONECT   60   59   61   55                                                  
CONECT   61   60  125                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   11                                                            
CONECT   85   12                                                            
CONECT   86   12                                                            
CONECT   87   13                                                            
CONECT   88   13                                                            
CONECT   89   17                                                            
CONECT   90   17                                                            
CONECT   91   17                                                            
CONECT   92   18                                                            
CONECT   93   19                                                            
CONECT   94   19                                                            
CONECT   95   20                                                            
CONECT   96   23                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   25                                                            
CONECT  100   25                                                            
CONECT  101   28                                                            
CONECT  102   29                                                            
CONECT  103   29                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   52                                                            
CONECT  121   54                                                            
CONECT  122   56                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
CONECT  125   61                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  254    0
END
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3D PDB for NP0004293 (Arylomycin A5)

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SMILES for NP0004293 (Arylomycin A5)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C2=C([H])C(=C(O[H])C([H])=C2[H])C2=C(O[H])C([H])=C([H])C(=C2[H])C1([H])[H])C([H])([H])[H]
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INCHI for NP0004293 (Arylomycin A5)
InChI=1S/C44H64N6O11/c1-26(2)15-13-11-9-7-8-10-12-14-16-37(54)49(5)34(25-51)42(58)46-27(3)40(56)45-24-38(55)50(6)39-30-18-20-36(53)32(23-30)31-21-29(17-19-35(31)52)22-33(44(60)61)48-41(57)28(4)47-43(39)59/h17-21,23,26-28,33-34,39,51-53H,7-16,22,24-25H2,1-6H3,(H,45,56)(H,46,58)(H,47,59)(H,48,57)(H,60,61)/t27-,28+,33-,34-,39-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(11S)-14-(2-{[(2R)-2-{[(2R)-2-(N,12-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-N-methylacetamido)-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1,]icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylateGenerator
Chemical FormulaC44H64N6O11
Average Mass853.0270 Da
Monoisotopic Mass852.46331 Da
IUPAC Name(8R,11S,14R)-14-{2-[(2R)-2-[(2R)-2-(N,12-dimethyltridecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
Traditional Name(8R,11S,14R)-14-{2-[(2R)-2-[(2R)-2-(N,12-dimethyltridecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(NC(=O)[C@H](C)NC1=O)C(O)=O)=CC=C2O
InChI Identifier
InChI=1S/C44H64N6O11/c1-26(2)15-13-11-9-7-8-10-12-14-16-37(54)49(5)34(25-51)42(58)46-27(3)40(56)45-24-38(55)50(6)39-30-18-20-36(53)32(23-30)31-21-29(17-19-35(31)52)22-33(44(60)61)48-41(57)28(4)47-43(39)59/h17-21,23,26-28,33-34,39,51-53H,7-16,22,24-25H2,1-6H3,(H,45,56)(H,46,58)(H,47,59)(H,48,57)(H,60,61)/t27-,28+,33?,34-,39?/m1/s1
InChI KeyCMOSQWNMDWRORC-XSJZXWMKSA-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
Streptomyces sp. Tue 6075NPAtlas
Species Where Detected
Species NameSourceReference
Streptomyces sp. Tu 6075KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Serine or derivatives
    • 

  • Alanine or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • N-acyl-amine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.71ALOGPS
logP2.91ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area255.01 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity225.98 m³·mol⁻¹ChemAxon
Polarizability93.42 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA007249  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9084328  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10909070  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References