Forrestine
AlkaPlorer ID: AK002339
Synonym: None
IUPAC Name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25R)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] benzoate
Structure
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1C(C)C(C)C(=O)O[C@@H]([C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(C)=O)[C@@]4(C)O
InChI: InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20?,21?,29-,31-,32+,33-,34+,35-,36+,40+,41-,42-,43+/m1/s1
InChIKey: LBQLWUULERJYOL-KRSHTBKPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tripterygium wilfordii | Tripterygium | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 867.8540000000004
TPSA？: 252.75
MolLogP？: 2.327400000000003
Number of H-Donors: 1
Number of H-Acceptors: 19
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | H9 | IC50 | 100.0 | ug.mL-1 | 10.1021/np060124a |
| Homo sapiens | H9 | IC50 | 100.0 | ug.mL-1 | 10.1021/np990281s |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 0.48 | ug.mL-1 | 10.1021/np060124a |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 0.48 | ug.mL-1 | 10.1021/np990281s |
| None | ADMET | Ratio IC50/EC50 | 208.0 | None | 10.1021/np060124a |
| None | ADMET | Ratio IC50/EC50 | 208.0 | None | 10.1021/np990281s |