Chaetoglobolsin-542
AlkaPlorer ID: AK041015
Synonym: None
IUPAC Name: (1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
Structure
SMILES: CC[C@@H]1C(C)=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H]([C@H](C)C2=CNC4=CC=CC=C24)[C@H]13
InChI: InChI=1S/C34H42N2O4/c1-6-24-20(3)17-23-11-9-10-19(2)16-21(4)32(39)28(37)14-15-29(38)34(23)30(24)31(36-33(34)40)22(5)26-18-35-27-13-8-7-12-25(26)27/h7-9,11-19,22-24,28,30-32,35,37,39H,6,10H2,1-5H3,(H,36,40)/b11-9+,15-14+,21-16+/t19-,22+,23-,24+,28-,30-,31-,32+,34+/m0/s1
InChIKey: HLDZSBBZXQCNRA-CJZHOQCSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 542.7200000000001
TPSA？: 102.42
MolLogP？: 5.364100000000004
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | L1210 | Activity | 500.0 | Zone units | 10.1021/np050293f |
| Mus musculus | MC-38 | Activity | 400.0 | Zone units | 10.1021/np050293f |
| Rattus norvegicus | A10 | Activity | nan | None | 10.1021/np050293f |
| None | ADMET | Activity | 500.0 | Zone units | 10.1021/np050293f |