Tripfordine C
AlkaPlorer ID: AK002317
Synonym: None
IUPAC Name: [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25R)-18,19,21,22-tetraacetyloxy-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Structure
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)C1=CN=CC=C1C(C)C(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O
InChI: InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)24-27(43)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15?,16?,24-,25-,26+,27-,28+,29-,30+,33+,34-,35-,36+/m1/s1
InChIKey: INDHYPIBEYIOOF-XZFVLTJQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tripterygium wilfordii | Tripterygium | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 763.7460000000003
TPSA？: 246.67999999999995
MolLogP？: 0.4627000000000041
Number of H-Donors: 2
Number of H-Acceptors: 18
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-431 | IC50 | 4.0 | ug.mL-1 | 10.1021/np060124a |
| Homo sapiens | A549 | IC50 | 4.0 | ug.mL-1 | 10.1021/np060124a |
| Homo sapiens | H9 | IC50 | 25.0 | ug.mL-1 | 10.1021/np060124a |
| Homo sapiens | HCT-8 | IC50 | 4.0 | ug.mL-1 | 10.1021/np060124a |
| Homo sapiens | LNCaP | IC50 | 4.0 | ug.mL-1 | 10.1021/np060124a |
| Homo sapiens | PC-3 | IC50 | 4.0 | ug.mL-1 | 10.1021/np060124a |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Activity | nan | None | 10.1021/np060124a |
| None | NON-PROTEIN TARGET | IC50 | 4.0 | ug.mL-1 | 10.1021/np060124a |