NP-MRD: Showing NP-Card for Epothilone D (NP0003752)

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Record Information

Version

2.0

Created at

2020-12-09 00:54:51 UTC

Updated at

2021-07-15 16:47:17 UTC

NP-MRD ID

NP0003752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epothilone D

Provided By

NPAtlas

Description

Epothilone D is also known as epo D or KOS 862. Epothilone D is found in Sorangium cellulosum and Sorangium cellulosum So.ce90/B2. Epothilone D was first documented in 2000 (PMID: 10831849). Based on a literature review a small amount of articles have been published on Epothilone D (PMID: 15242255) (PMID: 15788167) (PMID: 15868148).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

 75 76  0  0  0  0            999 V2000
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    3.5800    0.2496   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.2021    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
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 24 26  1  0
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 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 14  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  1
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  6
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  1
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
M  END


  Mrv1652306242117493D          

 75 76  0  0  0  0            999 V2000
    1.1510   -4.3073    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -3.0413   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.9885   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.6985   -0.8724 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0832    0.3793   -0.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5800    0.2496   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.2021    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -0.6506   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.6679   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -1.8639   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186   -1.3317   -1.2883 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    0.3530   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248    1.4926   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    0.4177   -1.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.6426   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.7661    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    3.6596    0.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    3.1342    0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9605    2.3025    1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6479    0.9490    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    2.4107    1.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8816    3.8016    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.1139    2.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.4810    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.4291   -0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    0.6564    0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3316    1.2589    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.7151    0.6513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8546   -0.9542    1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.8392   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0367   -1.7345   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -2.0712   -1.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5511   -2.5895   -0.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3864   -2.9783   -1.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3854   -4.5429    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -5.1125   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -4.2033    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -2.1291    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.7063   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.4508   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.0863    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    0.6082    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.7075    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.9923   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -1.3553   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -2.8808   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139    1.9868   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    1.0818   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1963   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    3.0848   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    4.1967    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    2.6660    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    0.5433    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    3.9333   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    4.6082    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    4.0350    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    2.4587    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.0494    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    2.7232    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    0.4318   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044    0.7556    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643    2.3281    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    1.0206    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -0.7655    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -1.9027    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -2.7655    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -1.1662   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025   -1.3939   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134   -2.7847   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -1.2029   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.8742   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -1.8318    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -3.4478    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -2.2324   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -4.0135   -1.4267 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 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  1  0  0  0  0
 34  2  1  0  0  0  0
 14  9  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  1  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 26 60  1  6  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  1  0  0  0
 29 65  1  0  0  0  0
 30 66  1  1  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[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([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1

> <INCHI_KEY>
XOZIUKBZLSUILX-GIQCAXHBSA-N

> <FORMULA>
C27H41NO5S

> <MOLECULAR_WEIGHT>
491.683

> <EXACT_MASS>
491.270544117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.057622615022986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.096309272666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727566724216942

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086923380412834

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263000319221318

> <JCHEM_POLAR_SURFACE_AREA>
96.72000000000001

> <JCHEM_REFRACTIVITY>
136.04309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epothilone D

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
    1.1510   -4.3073    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -3.0413   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.9885   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.6985   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    0.3793   -0.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5800    0.2496   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.2021    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -0.6506   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.6679   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -1.8639   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186   -1.3317   -1.2883 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    0.3530   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248    1.4926   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    0.4177   -1.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.6426   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.7661    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    3.6596    0.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    3.1342    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    2.3025    1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6479    0.9490    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    2.4107    1.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8816    3.8016    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.1139    2.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.4810    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.4291   -0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    0.6564    0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3316    1.2589    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.7151    0.6513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8546   -0.9542    1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.8392   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0367   -1.7345   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -2.0712   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -2.5895   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -2.9783   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -4.5429    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -5.1125   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -4.2033    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -2.1291    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.7063   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.4508   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.0863    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    0.6082    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.7075    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.9923   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -1.3553   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -2.8808   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139    1.9868   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    1.0818   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1963   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    3.0848   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    4.1967    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    2.6660    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    0.5433    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    3.9333   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    4.6082    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    4.0350    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    2.4587    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.0494    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    2.7232    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    0.4318   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044    0.7556    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643    2.3281    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    1.0206    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -0.7655    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -1.9027    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -2.7655    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -1.1662   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025   -1.3939   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134   -2.7847   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -1.2029   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.8742   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -1.8318    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -3.4478    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -2.2324   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -4.0135   -1.4267 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 14  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  1
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  6
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  1
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.151  -4.307   0.500  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.832  -3.041  -0.241  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.636  -1.988  -0.160  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.375  -0.699  -0.872  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.083   0.379  -0.058  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.580   0.250  -0.250  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.443   1.202   0.489  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.131  -0.651  -1.019  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.620  -0.668  -1.120  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.302  -1.864  -1.154  0.00  0.00           C+0
HETATM   11  S   UNK     0       7.919  -1.332  -1.288  0.00  0.00           S+0
HETATM   12  C   UNK     0       7.636   0.353  -1.293  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.625   1.493  -1.390  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.320   0.418  -1.192  0.00  0.00           N+0
HETATM   15  O   UNK     0       1.634   1.643  -0.287  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.272   2.766   0.309  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.024   3.660   0.864  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.178   3.134   0.399  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.961   2.303   1.348  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.648   0.949   1.347  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.459   2.411   1.128  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.882   3.802   0.708  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.108   2.114   2.465  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.899   1.481   0.055  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.122   1.429  -0.913  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.092   0.656   0.015  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.332   1.259   0.600  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.894  -0.715   0.651  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.855  -0.954   1.638  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.944  -1.839  -0.335  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.037  -1.734  -1.354  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.635  -2.071  -1.059  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.551  -2.590  -0.162  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.386  -2.978  -1.062  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.385  -4.543   1.252  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.169  -5.112  -0.259  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.136  -4.203   1.015  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.522  -2.129   0.478  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.647  -0.706  -1.927  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.289  -0.451  -0.823  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.917   0.086   0.998  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.302   0.608   0.925  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.883   1.708   1.315  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.883   1.992  -0.131  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.541  -1.355  -1.563  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.870  -2.881  -1.104  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.714   1.987  -0.404  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.606   1.082  -1.697  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.262   2.196  -2.160  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.539   3.085  -0.650  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.339   4.197   0.693  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.766   2.666   2.378  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.712   0.543   2.247  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.793   3.933  -0.403  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.269   4.608   1.154  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.926   4.035   1.056  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.442   2.459   3.313  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.267   1.049   2.655  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.047   2.723   2.617  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.336   0.432  -1.066  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.204   0.756   0.120  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.464   2.328   0.394  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.461   1.021   1.694  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.895  -0.766   1.145  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.000  -1.903   1.803  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.135  -2.765   0.251  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.739  -1.166  -2.260  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.003  -1.394  -0.972  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.213  -2.785  -1.729  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.314  -1.203  -1.639  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.838  -2.874  -1.810  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.175  -1.832   0.546  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.916  -3.448   0.433  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.341  -2.232  -1.867  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.591  -4.013  -1.427  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4   38                                                  
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   15   41                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   42   43   44                                             
CONECT    8    6    9   45                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   47   48   49                                             
CONECT   14   12    9                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   50   51                                             
CONECT   19   18   20   21   52                                             
CONECT   20   19   53                                                       
CONECT   21   19   22   23   24                                             
CONECT   22   21   54   55   56                                             
CONECT   23   21   57   58   59                                             
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   60                                             
CONECT   27   26   61   62   63                                             
CONECT   28   26   29   30   64                                             
CONECT   29   28   65                                                       
CONECT   30   28   31   32   66                                             
CONECT   31   30   67   68   69                                             
CONECT   32   30   33   70   71                                             
CONECT   33   32   34   72   73                                             
CONECT   34   33    2   74   75                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

RDKit          3D

75 76  0  0  0  0  0  0  0  0999 V2000
    1.1510   -4.3073    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -3.0413   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -1.9885   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.6985   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    0.3793   -0.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5800    0.2496   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.2021    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -0.6506   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.6679   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -1.8639   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186   -1.3317   -1.2883 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    0.3530   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248    1.4926   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196    0.4177   -1.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.6426   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.7661    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    3.6596    0.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9605    2.3025    1.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6479    0.9490    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    2.4107    1.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8816    3.8016    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.1139    2.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.4810    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.4291   -0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    0.6564    0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3316    1.2589    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.7151    0.6513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8546   -0.9542    1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.8392   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0367   -1.7345   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -2.0712   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -2.5895   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -2.9783   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -4.5429    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -5.1125   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -4.2033    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -2.1291    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.7063   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.4508   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.0863    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    0.6082    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.7075    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.9923   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -1.3553   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -2.8808   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139    1.9868   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    1.0818   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1963   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    3.0848   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    4.1967    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    2.6660    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    0.5433    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    3.9333   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    4.6082    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    4.0350    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    2.4587    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.0494    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    2.7232    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    0.4318   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044    0.7556    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4643    2.3281    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    1.0206    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -0.7655    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -1.9027    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -2.7655    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -1.1662   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025   -1.3939   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134   -2.7847   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -1.2029   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.8742   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -1.8318    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -3.4478    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -2.2324   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -4.0135   -1.4267 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 14  9  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  1
 20 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 26 60  1  6
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  1
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(-)-Desoxyepothilone b	ChEBI
(-)-Epothilone D	ChEBI
12,13-Deoxyepothilone b	ChEBI
12,13-Desoxyepothilone b	ChEBI
Epo D	ChEBI
KOS 862	ChEBI
KOS-862	ChEBI
NSC 703147	ChEBI
NSC-703147	ChEBI
Desoxyepothilone b	Kegg
DEpoB CPD	MeSH
Epothilon D	MeSH
Epothilone b, desoxy	MeSH
Epothiolone D	MeSH

Chemical Formula

C₂₇H₄₁NO₅S

Average Mass

491.6830 Da

Monoisotopic Mass

491.27054 Da

IUPAC Name

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

Traditional Name

epothilone D

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC\C(C)=C/C[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/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1

InChI Key

XOZIUKBZLSUILX-GIQCAXHBSA-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
Sorangium cellulosum	NPAtlas	11473410
Sorangium cellulosum So.ce90/B2	-	KNApSAcK

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
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Macrolides and lactone polyketides (C12039 )
Macrolides and lactone polyketides (LMPK04000001 )

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	4.54	ALOGPS
logP	5.1	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.04 m³·mol⁻¹	ChemAxon
Polarizability	56.06 Å³	ChemAxon
Number of Rings	2	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

NPA014651

HMDB ID

Not Available

DrugBank ID

DB01873

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028253

Chemspider ID

9400674

KEGG Compound ID

C12039

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Epothilone

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

29579

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 ]
Kolman A: Epothilone D (Kosan/Roche). Curr Opin Investig Drugs. 2004 Jun;5(6):657-67. [PubMed:15242255 ]
Broadrup RL, Sundar HM, Swindell CS: Total synthesis of 12,13-desoxyepothilone B (Epothilone D). Bioorg Chem. 2005 Apr;33(2):116-33. doi: 10.1016/j.bioorg.2004.11.002. Epub 2004 Dec 15. [PubMed:15788167 ]
Wang H, Wang Z, Wang S, Li M, Nan L, Rhie JK, Covey JM, Zhang R, Hill DL: Preclinical pharmacology of epothilone D, a novel tubulin-stabilizing antitumor agent. Cancer Chemother Pharmacol. 2005 Sep;56(3):255-60. doi: 10.1007/s00280-004-0965-0. Epub 2005 May 3. [PubMed:15868148 ]

Showing NP-Card for Epothilone D (NP0003752)

MOL for NP0003752 (Epothilone D)

3D MOL for NP0003752 (Epothilone D)

3D SDF for NP0003752 (Epothilone D)

3D-SDF for NP0003752 (Epothilone D)

PDB for NP0003752 (Epothilone D)

3D PDB for NP0003752 (Epothilone D)

SMILES for NP0003752 (Epothilone D)

INCHI for NP0003752 (Epothilone D)

Structure for NP0003752 (Epothilone D)

3D Structure for NP0003752 (Epothilone D)