General Information of the Compound
| Compound ID |
CP0294381
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| Compound Name |
CHEBI:31550
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| Synonyms |
(-)-Epothilone B
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
152044-54-7
7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE
AK163080
CHEBI:31550
EPO 906
EPO 906A
EPO906
Epo B
EpoB
Epothilon B
Epothilone B
Epothilone B (EPO906, Patupilone)
GNF-PF-193
Patupilone
Patupilone [INN]
UEC0H0URSE
UNII-UEC0H0URSE
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| Structure |
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| Formula |
C27H41NO6S
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| Molecular Weight |
507.693
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| Canonical 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\c1csc(C)n1
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| InChI |
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
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| InChIKey |
QXRSDHAAWVKZLJ-PVYNADRNSA-N
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| CAS |
152044-54-7
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
Protein ID: PT04880, Nuclear receptor subfamily 1 group I member 2
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
Clinical Information about the Compound