Gymnasterone A
AlkaPlorer ID: AK067022
Synonym: '', '209169-57-3', 'Gymnasterone A'
IUPAC Name: (2E,4E,6S)-N-[(1R,2R,5S,10R,12R,14R,15R,19R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-formyl-5,19-dihydroxy-2,15-dimethyl-8-oxo-10-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-6,9(18)-dienyl]-4,6-dimethyldodeca-2,4-dienamide
Structure
SMILES: CCCCCC[C@H](C)/C=C(C)/C=C/C(O)=N[C@]1(C=O)C[C@H]2C[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@H]4C(=C1C(=O)C1=C[C@@H](O)CC[C@@]14C)[C@@]23O
InChI: InChI=1S/C45H67NO5/c1-10-11-12-13-14-29(4)23-30(5)15-18-38(49)46-44(27-47)26-33-24-36(32(7)17-16-31(6)28(2)3)43(9)22-20-35-39(45(33,43)51)40(44)41(50)37-25-34(48)19-21-42(35,37)8/h15-18,23,25,27-29,31-36,48,51H,10-14,19-22,24,26H2,1-9H3,(H,46,49)/b17-16+,18-15+,30-23+/t29-,31-,32+,33+,34-,35-,36+,42+,43+,44-,45-/m0/s1
InChIKey: TVFMBZOZGJABCW-DNZREWLKSA-N
Reference
Gymnasterones, novel cytotoxic metabolites produced by a fungal strain from a sponge
PubChem CID: 44445555
LOTUS: LTS0219598
NPASS: NPC471586
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gymnascella dankaliensis | Gymnascella | Gymnoascaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 702.0330000000002
TPSA？: 107.19
MolLogP？: 9.6279
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | ACHN | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | DMS-114 | GI50 | 72443.6 | nM | 10.1021/np070165m |
| Homo sapiens | DMS-273 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | DU-145 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | HCC 2998 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | HCT-116 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | HCT-15 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | HT-29 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | KM12 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | LOX IMVI | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | MCF7 | GI50 | 58884.37 | nM | 10.1021/np070165m |
| Homo sapiens | MDA-MB-231 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | MKN-28 | GI50 | 38018.94 | nM | 10.1021/np070165m |
| Homo sapiens | MKN-45 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | MKN-7 | GI50 | 53703.18 | nM | 10.1021/np070165m |
| Homo sapiens | MKN-74 | GI50 | 28183.83 | nM | 10.1021/np070165m |
| Homo sapiens | NCI-H226 | GI50 | 28183.83 | nM | 10.1021/np070165m |
| Homo sapiens | NCI-H23 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | NCI-H460 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | NCI-H522 | GI50 | 28183.83 | nM | 10.1021/np070165m |
| Homo sapiens | OVCAR-3 | GI50 | 39810.72 | nM | 10.1021/np070165m |
| Homo sapiens | OVCAR-4 | GI50 | 67608.3 | nM | 10.1021/np070165m |
| Homo sapiens | OVCAR-5 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | OVCAR-8 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | PC-3 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | SF-268 | GI50 | 21877.62 | nM | 10.1021/np070165m |
| Homo sapiens | SF-295 | GI50 | 87096.36 | nM | 10.1021/np070165m |
| Homo sapiens | SF-539 | GI50 | 50118.72 | nM | 10.1021/np070165m |
| Homo sapiens | SK-OV-3 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | SNB-75 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | SNB-78 | GI50 | 12882.5 | nM | 10.1021/np070165m |
| Homo sapiens | St-4 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| Homo sapiens | U-251 | GI50 | 100000.0 | nM | 10.1021/np070165m |
| None | NON-PROTEIN TARGET | GI50 | 12882.5 | nM | 10.1021/np070165m |
| None | NON-PROTEIN TARGET | GI50 | 75857.76 | nM | 10.1021/np070165m |
| None | NON-PROTEIN TARGET | GI50 | 91201.08 | nM | 10.1021/np070165m |
| None | NON-PROTEIN TARGET | GI50 | 100000.0 | nM | 10.1021/np070165m |