149378-58-5
AlkaPlorer ID: AK053970
Synonym: '', 'Lamellarin M'
IUPAC Name: 7,18-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
Structure
SMILES: COC1=CC(C2=C3C4=CC(OC)=C(OC)C(O)=C4C=CN3C3=C2C2=CC(OC)=C(O)C=C2OC3=O)=CC=C1O
InChI: InChI=1S/C29H23NO9/c1-35-20-9-13(5-6-17(20)31)23-24-16-11-21(36-2)18(32)12-19(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-12,31-33H,1-4H3
InChIKey: NTKJJSXQSXRFMC-UHFFFAOYSA-N
Reference
PubChem CID: 9871626
CAS: 149378-58-5
LOTUS: LTS0170443
SuperNatural Ⅲ: SN0384262-01
COCONUT: CNP0158934
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 529.5010000000003
TPSA？: 132.23
MolLogP？: 5.170300000000005
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 40.0 | nM | 10.1039/C1MD00003A |
| Homo sapiens | H69AR | IC50 | 300.0 | nM | 10.1039/C1MD00003A |
| Homo sapiens | HeLa | IC50 | 300.0 | nM | 10.1039/C1MD00003A |
| Homo sapiens | HepG2 | IC50 | 20.0 | nM | 10.1039/C1MD00003A |
| Homo sapiens | HL-60 | IC50 | 60.0 | nM | 10.1039/C1MD00003A |
| Homo sapiens | KB | IC50 | 200.0 | nM | 10.1039/C1MD00003A |
| Homo sapiens | MDA-MB-231 | IC50 | 100.0 | nM | 10.1039/C1MD00003A |
| Homo sapiens | MRC5 | IC50 | 13400.0 | nM | 10.1039/C1MD00003A |
| Homo sapiens | T47D | IC50 | 9.0 | nM | 10.1039/C1MD00003A |
| Mus musculus | P388 | IC50 | 100.0 | nM | 10.1039/C1MD00003A |
| None | NON-PROTEIN TARGET | IC50 | 60.0 | nM | 10.1039/C1MD00003A |
| None | NON-PROTEIN TARGET | IC50 | 1900.0 | nM | 10.1039/C1MD00003A |