Taxcultin
AlkaPlorer ID: AK006637
Synonym: None
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(butanoylamino)-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: CCCC(=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@H](OC(C)=O)C(=C1C)C2(C)C
InChI: InChI=1S/C44H53NO14/c1-8-15-31(49)45-33(26-16-11-9-12-17-26)34(50)40(53)57-28-21-44(54)38(58-39(52)27-18-13-10-14-19-27)36-42(7,29(48)20-30-43(36,22-55-30)59-25(4)47)37(51)35(56-24(3)46)32(23(28)2)41(44,5)6/h9-14,16-19,28-30,33-36,38,48,50,54H,8,15,20-22H2,1-7H3,(H,45,49)/t28-,29-,30+,33-,34+,35+,36-,38-,42+,43-,44+/m0/s1
InChIKey: SXPIMOCRRJUHJY-MNLIZOKASA-N
Reference
Seasonal variations in the content of taxanes in the bark of Taxus baccata L.
PubChem CID: 3081898
CAS: 153415-46-4
LOTUS: LTS0031851
NPASS: NPC206211
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus wallichiana | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus baccata | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus cuspidata | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 819.901
TPSA？: 221.29
MolLogP？: 3.2220000000000004
Number of H-Donors: 4
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 | KB | IC50 | 0.0015 | ug.mL-1 | 10.1021/np030346y |
| 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 | P388 | IC50 | 169824365.25 | nM | 10.1016/S0960-894X(97)00439-3 |
| None | Unchecked | ED50 | 2.35 | uM | 10.1021/np50103a016 |
| None | Unchecked | Ratio ED50 | 2.04 | None | 10.1021/np50103a016 |