N-Methyltaxol C
AlkaPlorer ID: AK006795
Synonym: '(-)-N-Methyltaxol C'
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[hexanoyl(methyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-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: CCCCCC(=O)N(C)[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@H](OC(C)=O)C(=C1C)C2(C)C
InChI: InChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1
InChIKey: LJTMOSWWGSCCPR-AMMYIWEDSA-N
Reference
New Bioactive Taxoids from Cell Cultures of Taxus baccata
PubChem CID: 10260022
LOTUS: LTS0131569
NPASS: NPC36607
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus baccata | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus x media | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Cephalotaxus fortunei | Cephalotaxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 861.982
TPSA？: 212.5
MolLogP？: 4.344400000000003
Number of H-Donors: 3
Number of H-Acceptors: 14
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | COLO 205 | Activity | nan | None | 10.1021/np50103a016 |
| Homo sapiens | DMS-114 | Activity | nan | None | 10.1021/np50103a016 |
| Homo sapiens | HOP-62 | Activity | nan | None | 10.1021/np50103a016 |
| Homo sapiens | NCI-H460 | Activity | nan | None | 10.1021/np50103a016 |
| Homo sapiens | OVCAR-3 | Activity | nan | None | 10.1021/np50103a016 |
| Homo sapiens | SF-539 | Activity | nan | None | 10.1021/np50103a016 |
| Homo sapiens | SNB-75 | Activity | nan | None | 10.1021/np50103a016 |
| Mus musculus | L1210 | IC50 | 0.48 | ug.mL-1 | 10.1016/s0960-894x(98)00262-5 |
| None | NON-PROTEIN TARGET | IC50 | 0.17 | ug.mL-1 | 10.1016/s0960-894x(98)00262-5 |
| None | Unchecked | ED50 | 1.91 | uM | 10.1021/np50103a016 |
| None | Unchecked | Ratio ED50 | 1.66 | None | 10.1021/np50103a016 |
| None | Unchecked | VCR accumulation | 178.0 | None | 10.1016/s0960-894x(98)00262-5 |
| None | Unchecked | VCR accumulation | 423.0 | None | 10.1016/s0960-894x(98)00262-5 |