NP-MRD: Showing NP-Card for Epothilone B (NP0013985)

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Record Information

Version

2.0

Created at

2021-01-05 23:15:26 UTC

Updated at

2021-07-15 17:16:01 UTC

NP-MRD ID

NP0013985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epothilone B

Provided By

NPAtlas

Description

Patupilone is also known as EPO 906 or epo b. Epothilone B is found in Apis cerana and Sorangium cellulosum. Epothilone B was first documented in 2000 (PMID: 10831849). Based on a literature review a small amount of articles have been published on Patupilone (PMID: 21743064) (PMID: 22234539) (PMID: 22688083).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106593D          

 76 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  9  4  1  0
 35 10  1  0
 14 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  6
 11 45  1  0
 11 46  1  0
 12 47  1  6
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  1
 24 64  1  0
 24 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  1
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END


  Mrv1652307042106593D          

 76 78  0  0  0  0            999 V2000
    4.2908   -1.6345   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.6235   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.0257   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -0.1701    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -0.2104   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937   -0.4679    0.7259 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355   -0.5082    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -0.7054    3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -0.3238    1.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.3502   -1.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018    0.6647   -0.9675 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7305    2.0642   -1.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5871    2.8713    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.1287   -1.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2806    4.4649   -1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    2.9084   -1.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0769    2.8274    0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0610    1.7091    0.6531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3370    1.9988   -0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0561    3.1419    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    0.7872   -0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5111    1.1663    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.3641    0.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0281   -1.0954    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -1.3400   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -1.0855   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -2.5959    0.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5090   -3.6878    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.4280    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -3.1417   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7897   -2.9712   -1.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -2.3615   -0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979   -2.5230   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -3.7245   -1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -1.5033   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -2.4961   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -2.0441   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -1.1810   -2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.7803    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -0.0969   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -0.8408    4.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    0.1965    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.5773    3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.1465   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.6269   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.4153    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    2.2048   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    5.2921   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    4.5027   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    4.5448   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.0967   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    3.8355   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    3.8017    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    2.6839    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.7668    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.7549    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    2.3713   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    4.0710    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    2.9594    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    3.3081    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    0.4532   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    1.5814    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -0.0371    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -1.8544    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -0.4138    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.5112    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -4.6636    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -3.7208   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -3.6557    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -1.5383    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -3.3213    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -2.4823    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -4.2256   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -2.5205   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -2.8145    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.3415    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  9  4  1  0  0  0  0
 35 10  1  0  0  0  0
 14 12  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  5 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
 10 44  1  6  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  6  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  6  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  6  0  0  0
 22 62  1  0  0  0  0
 23 63  1  1  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  1  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

> <INCHI_KEY>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

> <FORMULA>
C27H41NO6S

> <MOLECULAR_WEIGHT>
507.683

> <EXACT_MASS>
507.265458739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20650915477877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.122733758333332

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727575327379533

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08692885577237

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263326959835283

> <JCHEM_POLAR_SURFACE_AREA>
109.25000000000001

> <JCHEM_REFRACTIVITY>
134.76000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epothilone B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.2908   -1.6345   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.6235   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.0257   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -0.1701    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -0.2104   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937   -0.4679    0.7259 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355   -0.5082    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -0.7054    3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -0.3238    1.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.3502   -1.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018    0.6647   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    2.0642   -1.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5871    2.8713    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.1287   -1.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2806    4.4649   -1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    2.9084   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    2.8274    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.7091    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    1.9988   -0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0561    3.1419    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    0.7872   -0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5111    1.1663    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.3641    0.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0281   -1.0954    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -1.3400   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -1.0855   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -2.5959    0.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5090   -3.6878    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.4280    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -3.1417   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7897   -2.9712   -1.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -2.3615   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -2.5230   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -3.7245   -1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -1.5033   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -2.4961   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -2.0441   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -1.1810   -2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.7803    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -0.0969   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -0.8408    4.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    0.1965    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.5773    3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.1465   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.6269   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.4153    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    2.2048   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    5.2921   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    4.5027   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    4.5448   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.0967   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    3.8355   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    3.8017    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    2.6839    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.7668    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.7549    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    2.3713   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    4.0710    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    2.9594    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    3.3081    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    0.4532   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    1.5814    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -0.0371    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -1.8544    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -0.4138    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.5112    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -4.6636    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -3.7208   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -3.6557    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -1.5383    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -3.3213    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -2.4823    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -4.2256   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -2.5205   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -2.8145    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.3415    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  9  4  1  0
 35 10  1  0
 14 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  6
 11 45  1  0
 11 46  1  0
 12 47  1  6
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  1
 24 64  1  0
 24 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  1
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END

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       4.291  -1.635  -1.934  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.434  -0.624  -1.247  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.872   0.026  -0.208  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.234  -0.170   0.380  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.350  -0.210  -0.419  0.00  0.00           C+0
HETATM    6  S   UNK     0       7.594  -0.468   0.726  0.00  0.00           S+0
HETATM    7  C   UNK     0       6.636  -0.508   2.136  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.062  -0.705   3.573  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.419  -0.324   1.659  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.058  -0.350  -1.754  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.302   0.665  -0.968  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.730   2.064  -1.207  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.587   2.871   0.022  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.821   3.129  -1.194  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.281   4.465  -1.789  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.653   2.908  -1.066  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.077   2.827   0.398  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.061   1.709   0.653  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.337   1.999  -0.069  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.056   3.142   0.636  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.233   0.787  -0.182  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.511   1.166   0.233  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.780  -0.364   0.674  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.028  -1.095   1.150  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.994  -1.340  -0.136  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.783  -1.085  -1.325  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.453  -2.596   0.403  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.509  -3.688   0.490  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.839  -2.428   1.793  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.368  -3.142  -0.502  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.790  -2.971  -1.808  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.088  -2.361  -0.207  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.898  -2.523  -1.303  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.298  -3.724  -1.491  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.350  -1.503  -2.056  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.636  -2.496  -2.276  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.041  -2.044  -1.270  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.780  -1.181  -2.813  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.283   0.780   0.326  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.410  -0.097  -1.516  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.136  -0.841   4.151  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.639   0.197   3.842  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.722  -1.577   3.574  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.252   0.147  -2.762  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.203   0.627  -1.187  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.367   0.415   0.108  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.722   2.205  -1.701  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.896   5.292  -1.172  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.389   4.503  -1.742  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.988   4.545  -2.855  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.068   2.097  -1.684  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.169   3.836  -1.465  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.481   3.802   0.747  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.142   2.684   1.016  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.296   1.767   1.745  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.592   0.755   0.378  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.107   2.371  -1.087  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.488   4.071   0.514  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.129   2.959   1.733  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.045   3.308   0.161  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.339   0.453  -1.234  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.509   1.581   1.137  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.226  -0.037   1.577  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.323  -1.854   0.406  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.899  -0.414   1.259  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.849  -1.511   2.166  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.940  -4.664   0.523  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.084  -3.721  -0.447  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.095  -3.656   1.408  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.207  -1.538   1.855  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.176  -3.321   1.952  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.612  -2.482   2.587  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.186  -4.226  -0.346  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.145  -2.521  -2.381  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.374  -2.814   0.706  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.387  -1.341   0.007  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   41   42   43                                             
CONECT    9    7    4                                                       
CONECT   10    2   11   35   44                                             
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   14   47                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16   12                                             
CONECT   15   14   48   49   50                                             
CONECT   16   14   17   51   52                                             
CONECT   17   16   18   53   54                                             
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   21   57                                             
CONECT   20   19   58   59   60                                             
CONECT   21   19   22   23   61                                             
CONECT   22   21   62                                                       
CONECT   23   21   24   25   63                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27   67   68   69                                             
CONECT   29   27   70   71   72                                             
CONECT   30   27   31   32   73                                             
CONECT   31   30   74                                                       
CONECT   32   30   33   75   76                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   10                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
    4.2908   -1.6345   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.6235   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.0257   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340   -0.1701    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -0.2104   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937   -0.4679    0.7259 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355   -0.5082    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -0.7054    3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -0.3238    1.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.3502   -1.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018    0.6647   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    2.0642   -1.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5871    2.8713    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.1287   -1.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2806    4.4649   -1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    2.9084   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    2.8274    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.7091    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    1.9988   -0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0561    3.1419    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    0.7872   -0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5111    1.1663    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.3641    0.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0281   -1.0954    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -1.3400   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -1.0855   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -2.5959    0.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5090   -3.6878    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.4280    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -3.1417   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7897   -2.9712   -1.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -2.3615   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -2.5230   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -3.7245   -1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -1.5033   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -2.4961   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -2.0441   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -1.1810   -2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.7803    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -0.0969   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -0.8408    4.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    0.1965    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.5773    3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.1465   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.6269   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.4153    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    2.2048   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    5.2921   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    4.5027   -1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    4.5448   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.0967   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    3.8355   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    3.8017    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    2.6839    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.7668    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.7549    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    2.3713   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    4.0710    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    2.9594    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    3.3081    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    0.4532   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090    1.5814    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -0.0371    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -1.8544    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -0.4138    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.5112    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -4.6636    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -3.7208   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -3.6557    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -1.5383    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -3.3213    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -2.4823    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -4.2256   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -2.5205   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -2.8145    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.3415    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  9  4  1  0
 35 10  1  0
 14 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  5 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  6
 11 45  1  0
 11 46  1  0
 12 47  1  6
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  6
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  1
 24 64  1  0
 24 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  1
 31 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(-)-Epothilone b	ChEBI
EPO 906	ChEBI
Epo b	ChEBI
EpoB	ChEBI
Patupilona	ChEBI
Patupilonum	ChEBI
Patupilone	ChEBI
Epothilon b	MeSH

Chemical Formula

C₂₇H₄₁NO₆S

Average Mass

507.6830 Da

Monoisotopic Mass

507.26546 Da

IUPAC Name

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Traditional Name

epothilone B

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1

InChI Identifier

InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

InChI Key

QXRSDHAAWVKZLJ-PVYNADRNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633
Sorangium cellulosum	NPAtlas	25855820

Species Where Detected

Species Name	Source	Reference
Myxococcus xanthus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Epothilones and analogues

Direct Parent

Epothilones and analogues

Alternative Parents

Substituents

Epothilone
2,4-disubstituted 1,3-thiazole
Azole
Heteroaromatic compound
Thiazole
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1,3-thiazole (CHEBI:42432 )
oxabicycloalkane (CHEBI:42432 )
Macrolides and lactone polyketides (C12154 )
Macrolides and lactone polyketides (LMPK04000041 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.7	ALOGPS
logP	4.12	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.76 m³·mol⁻¹	ChemAxon
Polarizability	56.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006085

HMDB ID

Not Available

DrugBank ID

DB03010

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044747

Chemspider ID

10213816

KEGG Compound ID

C12154

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

31550

Good Scents ID

Not Available

References

General References

Julien B, Shah S, Ziermann R, Goldman R, Katz L, Khosla C: Isolation and characterization of the epothilone biosynthetic gene cluster from Sorangium cellulosum. Gene. 2000 May 16;249(1-2):153-60. doi: 10.1016/s0378-1119(00)00149-9. [PubMed:10831849 ]
Oehler C, von Bueren AO, Furmanova P, Broggini-Tenzer A, Orlowski K, Rutkowski S, Frei K, Grotzer MA, Pruschy M: The microtubule stabilizer patupilone (epothilone B) is a potent radiosensitizer in medulloblastoma cells. Neuro Oncol. 2011 Sep;13(9):1000-10. doi: 10.1093/neuonc/nor069. Epub 2011 Jul 9. [PubMed:21743064 ]
Baumgart T, Klautke G, Kriesen S, Kuznetsov SA, Weiss DG, Fietkau R, Hildebrandt G, Manda K: Radiosensitizing effect of epothilone B on human epithelial cancer cells. Strahlenther Onkol. 2012 Feb;188(2):177-84. doi: 10.1007/s00066-011-0029-4. Epub 2012 Jan 12. [PubMed:22234539 ]
Oehler C, Frei K, Rushing EJ, McSheehy PM, Weber D, Allegrini PR, Weniger D, Lutolf UM, Knuth A, Yonekawa Y, Barath K, Broggini-Tenzer A, Pruschy M, Hofer S: Patupilone (epothilone B) for recurrent glioblastoma: clinical outcome and translational analysis of a single-institution phase I/II trial. Oncology. 2012;83(1):1-9. doi: 10.1159/000339152. Epub 2012 Jun 8. [PubMed:22688083 ]

Showing NP-Card for Epothilone B (NP0013985)

MOL for NP0013985 (Epothilone B)

3D MOL for NP0013985 (Epothilone B)

3D SDF for NP0013985 (Epothilone B)

3D-SDF for NP0013985 (Epothilone B)

PDB for NP0013985 (Epothilone B)

3D PDB for NP0013985 (Epothilone B)

SMILES for NP0013985 (Epothilone B)

INCHI for NP0013985 (Epothilone B)

Structure for NP0013985 (Epothilone B)

3D Structure for NP0013985 (Epothilone B)