(E)-N-(3-{[4,9-bis(acetyloxy)-2-(benzoyloxy)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹?.0?,?]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acid
AlkaPlorer ID: AK006332
Synonym: None
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Structure
SMILES: CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C
InChI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)37(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,39(53)36(51)34(25)44(47,4)5)32(59-26(2)49)22-33-46(38,24-58-33)62-27(3)50/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChIKey: UNJSTVJOOQEGSQ-MZXODVADSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus canadensis | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 853.918
TPSA？: 224.78
MolLogP？: 4.310500000000004
Number of H-Donors: 4
Number of H-Acceptors: 14
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MCF7 | IC50 | 10.0 | nM | 10.1021/np0004449 |