(12Z)-1,2,15-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,10,14,16-tetramethyl-5-[(1E)-prop-1-en-1-yl]-17-oxa-4-azatetracyclo[8.7.0.0³,?.0¹¹,¹?]heptadeca-3(8),14-diene-7,9,13-trione
AlkaPlorer ID: AK083232
Synonym: None
IUPAC Name: (2R,5aR,5bR,6Z,9aS,10aR,11S)-5,7,10a,11-tetrahydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-5a,8,9a,11-tetramethyl-2-[(E)-prop-1-enyl]-3,5b-dihydro-2H-[1]benzofuro[3,2-g]quinoline-4,9-dione
Structure
SMILES: C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)C4=C(C(=O)C[C@H](/C=C/C)N4)C(=O)[C@@]3(C)[C@@H]12
InChI: InChI=1S/C28H33NO8/c1-7-9-10-12-16(30)18-20(32)14(3)23(33)26(5)21(18)25(4)24(34)19-17(31)13-15(11-8-2)29-22(19)27(6,35)28(25,36)37-26/h7-12,15,21,29-30,33,35-36H,13H2,1-6H3/b9-7+,11-8+,12-10+,18-16+/t15-,21+,25+,26-,27-,28+/m0/s1
InChIKey: FBUMTPMBZLYMGG-XNLMCKFUSA-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？: 153.39
MolLogP？: 2.540400000000001
Number of H-Donors: 5
Number of H-Acceptors: 9
RingCount: 4
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 |