(13Z)-5-amino-4-[(2E,4E)-hexa-2,4-dienoyl]-6,7,10-trihydroxy-13-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0²,?]trideca-4,10-diene-3,12-dione
AlkaPlorer ID: AK022773
Synonym: None
IUPAC Name: (4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3-imino-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-1,6-dione
Structure
SMILES: C/C=C/C=C/C(=O)C1=C(N)[C@](C)(O)[C@]2(O)O[C@]3(C)C(O)=C(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@@H]3[C@]2(C)C1=O
InChI: InChI=1S/C28H33NO8/c1-7-9-11-13-16(30)18-20(32)15(3)23(33)26(5)21(18)25(4)24(34)19(17(31)14-12-10-8-2)22(29)27(6,35)28(25,36)37-26/h7-14,21,30,33,35-36H,29H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+/t21-,25-,26+,27+,28-/m1/s1
InChIKey: SBJOOLHBCGISRK-XIWQPWFWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium sp. F23-2 | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 511.57100000000025
TPSA？: 167.38
MolLogP？: 2.6934000000000013
Number of H-Donors: 5
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 10000.0 | nM | 10.1021/np4006647 |
| Homo sapiens | HEK293 | IC50 | 10000.0 | nM | 10.1021/np4006647 |
| Homo sapiens | HeLa | IC50 | 10000.0 | nM | 10.1021/np4006647 |
| Mus musculus | P388 | IC50 | 10000.0 | nM | 10.1021/np4006647 |
| None | NON-PROTEIN TARGET | IC50 | 10000.0 | nM | 10.1021/np4006647 |