Hyponine E
AlkaPlorer ID: AK004368
Synonym: None
IUPAC Name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-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-22-yl] pyridine-3-carboxylate
Structure
SMILES: CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-12-9-15-46-18-27)30-34(64-41(55)29-14-11-17-57-29)45(44,43(35,8)56)66-42(30,7)19-59-40(54)28-13-10-16-47-31(21)28/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21?,22?,30-,32-,33+,34-,35+,36-,37+,42+,43+,44-,45+/m1/s1
InChIKey: PMRSIAJYXABCTQ-IWYQQVOHSA-N
Reference
PubChem CID: 44583772
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 920.8740000000001
TPSA？: 278.7799999999999
MolLogP？: 2.6093
Number of H-Donors: 1
Number of H-Acceptors: 21
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | H9 | IC50 | 1.95 | ug.mL-1 | 10.1021/np990281s |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 0.17 | ug.mL-1 | 10.1021/np990281s |
| None | ADMET | Ratio IC50/EC50 | 11.3 | None | 10.1021/np990281s |