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10-Deacetyl-10-oxo-7-epi-cephalomannine

AlkaPlorer ID: AK007221

Synonym: '(-)-10-Deacetyl-10-oxo-7-epi-cephalomannine'

IUPAC Name: [(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Structure

SMILES: C/C=C(\C)C(O)=N[C@@H](C1=CC=CC=C1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](O)[C@@]3(C)C(=O)C(=O)C(=C1C)C2(C)C

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InChI: InChI=1S/C43H49NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31,33-34,36,46,48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28+,29+,31-,33+,34-,36-,41+,42-,43+/m0/s1

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InChIKey: CBCXLNKZLIRNPI-KIAQJTORSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Taxus canadensis Taxus Taxaceae Cupressales Pinopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 787.859

TPSA？: 215.55

MolLogP？: 3.865800000000003

Number of H-Donors: 4

Number of H-Acceptors: 13

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens MCF7 IC50 80.0 nM 10.1021/np0004449

Metabolism Information