9-thia-11,15,20-triazahexacyclo[12.6.1.1³,¹?.0²,¹².0³,?.0¹?,²¹]docosa-1(20),2(12),4,14(21),16-pentaene-6,13-dione
AlkaPlorer ID: AK093958
Synonym: None
IUPAC Name: (1S,14S,16R)-11-hydroxy-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7(22),8,10,19-hexaen-18-one
Structure
SMILES: O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCC5=CNC(=C25)C4=O)S[C@@H]3C1
InChI: InChI=1S/C18H15N3O2S/c22-9-1-3-18-6-11(24-10(18)5-9)21-16-13(18)14-12-8(2-4-19-14)7-20-15(12)17(16)23/h1,3,7,10-11,20-21H,2,4-6H2/t10-,11+,18+/m1/s1
InChIKey: UIEZBUHEBCJAMR-DDBGAENHSA-N
Reference
Discorhabdins I and L, Cytotoxic Alkaloids from the Sponge <i>Latrunculia </i><i>b</i><i>revis</i>
LOTUS: LTS0030598
NPASS: NPC136466
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Hypomyces odoratus | Hypomyces | Hypocreaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| None | Higginsia | Stelligeridae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
| Ageratina aromatica | Ageratina | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Higginsia | Stelligeridae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 337.40400000000005
TPSA？: 74.32
MolLogP？: 1.7605
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | None | None | 10.1021/np8007667 |
| Homo sapiens | HT-29 | IC50 | None | None | 10.1021/np8007667 |
| Homo sapiens | MDA-MB-231 | IC50 | None | None | 10.1021/np8007667 |