(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12a
AlkaPlorer ID: AK324685
Synonym: None
IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-(2-aminobenzoyl)oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Structure
SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)[C@@H](OC(=O)C7=CC=CC=C7N)C[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C79H122N2O37/c1-29-47(87)55(95)63(116-69-59(99)49(89)37(85)26-105-69)71(108-29)107-28-39-51(91)53(93)46(81-31(3)83)66(111-39)114-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(113-65(102)32-13-11-12-14-35(32)80)23-79(34,43(86)22-78(33,77)10)73(103)118-72-64(56(96)52(92)40(112-72)27-106-67-60(100)54(94)50(90)38(24-82)110-67)117-70-61(101)57(97)62(30(2)109-70)115-68-58(98)48(88)36(84)25-104-68/h11-15,29-30,34,36-64,66-72,82,84-101H,16-28,80H2,1-10H3,(H,81,83)/t29-,30+,34+,36-,37-,38-,39-,40-,41+,42-,43-,44+,45+,46-,47+,48+,49+,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,62+,63-,64-,66+,67-,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1
InChIKey: TYEXOWXYQPZYMV-OCGHRRASSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Albizia grandibracteata | Albizia | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1691.8220000000013
TPSA？: 612.0800000000003
MolLogP？: -5.697000000000028
Number of H-Donors: 21
Number of H-Acceptors: 38
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 2300.0 | nM | 10.1021/np049576i |
| Homo sapiens | MCF7 | IC50 | 1700.0 | nM | 10.1021/np049576i |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | nan | None | 10.1021/np049576i |