None
AlkaPlorer ID: AK323521
Synonym: None
IUPAC Name: (5Z)-5-(2-oxopropylidene)-3-[(1S,3S,8R,11S,12S,15S,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]pyrrol-2-one
Structure
SMILES: CC(=O)/C=C1/C=C([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@@]46CC[C@]23C)C(O)=N1
InChI: InChI=1S/C29H37NO3/c1-17(31)14-18-15-19(24(33)30-18)20-8-10-27(5)22-7-6-21-25(2,3)23(32)9-11-28(21)16-29(22,28)13-12-26(20,27)4/h9,11,14-15,20-22H,6-8,10,12-13,16H2,1-5H3,(H,30,33)/b18-14-/t20-,21+,22+,26-,27+,28-,29+/m1/s1
InChIKey: XVKUZKNXKJWHTG-ZDRJYFKUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kleinhovia hospita | Kleinhovia | Malvaceae | Malvales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 447.61900000000026
TPSA？: 66.73
MolLogP？: 6.140000000000006
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 9400.0 | nM | 10.1021/acs.jnatprod.8b00211 |
| Homo sapiens | KB | IC50 | 8000.0 | nM | 10.1021/acs.jnatprod.8b00211 |
| Homo sapiens | MCF7 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.8b00211 |
| Homo sapiens | MDA-MB-231 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.8b00211 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | nan | None | 10.1021/acs.jnatprod.8b00211 |
| None | Unchecked | IC50 | 6900.0 | nM | 10.1021/acs.jnatprod.8b00211 |
| None | Unchecked | Ratio CC50/IC50 | 5.0 | None | 10.1021/acs.jnatprod.8b00211 |