(Z,2E)-N-(3-{[4,12-bis(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-oxatetracyclo[11.3.1.0³,¹?.0?,?]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)-2-methylbut-2-enimidic acid
AlkaPlorer ID: AK007121
Synonym: None
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChI: InChI=1S/C50H61NO18/c1-9-24(2)43(59)51-35(28-16-12-10-13-17-28)37(56)45(61)66-31-21-50(62)42(68-44(60)29-18-14-11-15-19-29)40-48(8,41(58)39(65-26(4)52)34(25(31)3)47(50,6)7)32(20-33-49(40,23-64-33)69-27(5)53)67-46-38(57)36(55)30(54)22-63-46/h9-19,30-33,35-40,42,46,54-57,62H,20-23H2,1-8H3,(H,51,59)/b24-9+/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1
InChIKey: HWPZOSPUENCAFV-OYZFOJEVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus mairei | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 964.0270000000002
TPSA？: 283.7
MolLogP？: 2.691700000000002
Number of H-Donors: 6
Number of H-Acceptors: 18
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | A549 | IC50 | 2200.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | HepG2 | IC50 | 5800.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | MCF7 | IC50 | 29.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | SW480 | IC50 | 7200.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | ADMET | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 17000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |