(1R,2S,3R,5S,6S)-2-[(1R,4aR,6R,8R,8aR)-4a,8-bis(acetyloxy)-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-tetrahydro-2-benzopyran-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-{[(2E)-3-phenylprop-2-enoyl]oxy}cyclohexyl pyridine-3-carboxylat
AlkaPlorer ID: AK384354
Synonym: None
IUPAC Name: [(1R,2S,3R,5S,6S)-2-[(1S,4aR,6R,8R,8aR)-4a,8-diacetyloxy-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-4,8-dihydro-1H-isochromen-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-[(E)-3-phenylprop-2-enoyl]oxycyclohexyl] pyridine-3-carboxylate
Structure
SMILES: C=C1[C@@H]([C@]2(C)[C@H](CC(=O)OC)C(C)(C)[C@H](O)[C@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H]2OC(=O)C2=CC=CN=C2)C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=COC=C3)OC(=O)C[C@@]12OC(C)=O
InChI: InChI=1S/C46H49NO15/c1-25-35(36(53)40(58-26(2)48)45(7)39(30-18-20-57-24-30)60-34(52)22-46(25,45)62-27(3)49)44(6)31(21-33(51)56-8)43(4,5)38(54)37(41(44)61-42(55)29-15-12-19-47-23-29)59-32(50)17-16-28-13-10-9-11-14-28/h9-20,23-24,31,35,37-41,54H,1,21-22H2,2-8H3/b17-16+/t31-,35-,37+,38-,39+,40+,41+,44+,45-,46-/m1/s1
InChIKey: FZFRPAHHXCUXKD-HVLPBGBSSA-N
Reference
Astrotrichilin, a limonoid from Astrotrichilia asterotricha
PubChem CID: 163185134
LOTUS: LTS0205541
SuperNatural Ⅲ: SN0099504-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Astrotrichilia asterotricha | Astrotrichilia | Meliaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 855.8900000000001
TPSA？: 221.13
MolLogP？: 5.094700000000005
Number of H-Donors: 1
Number of H-Acceptors: 16
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|