Penitrem F
AlkaPlorer ID: AK064042
Synonym: None
IUPAC Name: (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9-diol
Structure
SMILES: C=C1CC2=C(Cl)C=C3NC4=C5C3=C2[C@H]2[C@@H]1C[C@@H]2C(C)(C)O[C@H]5[C@@H]1CC[C@@]2(O)[C@@]35O[C@@H]3[C@@H](O)[C@@H](C(=C)C)O[C@H]5CC[C@]2(C)[C@@]41C
InChI: InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1
InChIKey: YWORPEZTBDVGCS-JCMMWUKFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium solitum | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 618.214
TPSA？: 87.24000000000001
MolLogP？: 6.557700000000009
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Caenorhabditis elegans | Caenorhabditis elegans | Activity | nan | None | 10.1039/c3md00198a |
| Ceratitis capitata | Ceratitis capitata | Activity | 0.0 | % | 10.1021/jf020983e |
| Ceratitis capitata | Ceratitis capitata | Activity | 100.0 | % | 10.1021/jf020983e |
| Ceratitis capitata | Ceratitis capitata | mortality | 66.6 | % | 10.1021/jf020983e |
| Homo sapiens | MCF7 | IC50 | 15000.0 | nM | 10.1039/c3md00198a |
| Homo sapiens | MDA-MB-231 | IC50 | 13800.0 | nM | 10.1039/c3md00198a |
| Homo sapiens | MDA-MB-231 | IC50 | 35000.0 | nM | 10.1039/c3md00198a |
| Homo sapiens | MDA-MB-231 | Inhibition | nan | % | 10.1039/c3md00198a |
| Oncopeltus fasciatus | Oncopeltus fasciatus | mortality | 20.3 | % | 10.1021/jf020983e |
| Oncopeltus fasciatus | Oncopeltus fasciatus | Survival | 9.5 | % | 10.1021/jf020983e |
| None | NON-PROTEIN TARGET | IC50 | 3300.0 | nM | 10.1021/acs.jnatprod.6b00403 |
| None | NON-PROTEIN TARGET | IC50 | 8200.0 | nM | 10.1021/acs.jnatprod.6b00403 |