5-(acetyloxy)-3-(5-hydroxy-2H-pyrrol-3-yl)-6-[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-3a-methyl-7-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl 2-methylbutanoate
AlkaPlorer ID: AK156418
Synonym: None
IUPAC Name: [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-3-(5-oxo-1,2-dihydropyrrol-3-yl)-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
Structure
SMILES: C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@@]2(C)[C@H](C3=CC(=O)NC3)C[C@H]3O[C@]132
InChI: InChI=1S/C34H45NO10/c1-10-17(2)30(40)43-29-28(42-19(4)36)27(32(7)12-11-25(38)45-31(5,6)22(32)15-26(39)41-9)18(3)34-23(44-34)14-21(33(29,34)8)20-13-24(37)35-16-20/h11-13,17,21-23,27-29H,3,10,14-16H2,1-2,4-9H3,(H,35,37)/t17?,21-,22-,23+,27+,28+,29-,32-,33+,34+/m0/s1
InChIKey: DNBRJODSHUDHAH-KYQKXVRVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 627.7310000000002
TPSA？: 146.83
MolLogP？: 3.359200000000002
Number of H-Donors: 1
Number of H-Acceptors: 10
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | Activity | nan | None | 10.1021/np401089h |
| Homo sapiens | Nuclear factor NF-kappa-B complex | Inhibition | 64.0 | % | 10.1021/np401089h |