2'beta-Deacetoxyaustrospicatine
AlkaPlorer ID: AK001004
Synonym: ''
IUPAC Name: [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
Structure
SMILES: C=C1[C@@H](OC(=O)C[C@H](C2=CC=CC=C2)N(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChI: InChI=1S/C39H53NO10/c1-21-29-17-28-18-31(46-23(3)41)22(2)35(38(28,7)8)36(48-25(5)43)37(49-26(6)44)39(29,9)33(47-24(4)42)20-32(21)50-34(45)19-30(40(10)11)27-15-13-12-14-16-27/h12-16,28-33,36-37H,1,17-20H2,2-11H3/t28-,29-,30-,31+,32+,33+,36-,37+,39+/m1/s1
InChIKey: NNPJVZHKKMTATL-PUWMNHPMSA-N
Reference
Diterpenes and sesquiterpenes from the bark of Taxus yunnanensis
PubChem CID: 14446180
LOTUS: LTS0160936
NPASS: NPC260194
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Austrotaxus spicata | Austrotaxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus wallichiana | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus mairei | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus cuspidata | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 695.8500000000004
TPSA？: 134.74
MolLogP？: 5.666700000000006
Number of H-Donors: 0
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 5100.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | A549 | IC50 | 12000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | HepG2 | IC50 | 15000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | MCF7 | IC50 | 40.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | SW480 | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | ADMET | IC50 | 10000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 14000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | Unchecked | Activity | 114.0 | % | 10.1021/np030346y |