AT2433-A3
AlkaPlorer ID: AK060130
Synonym: None
IUPAC Name: 5-chloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
Structure
SMILES: CN[C@H]1CO[C@@H](OC[C@H]2O[C@@H](N3C4=C(Cl)C=CC=C4C4=C3C3=C(C5=C4C(=O)N=C5O)C4=CC=CC=C4N3)[C@H](O)[C@@H](O)[C@@H]2OC)C[C@@H]1O
InChI: InChI=1S/C33H33ClN4O9/c1-35-17-11-45-20(10-18(17)39)46-12-19-30(44-2)28(40)29(41)33(47-19)38-26-14(7-5-8-15(26)34)22-24-23(31(42)37-32(24)43)21-13-6-3-4-9-16(13)36-25(21)27(22)38/h3-9,17-20,28-30,33,35-36,39-41H,10-12H2,1-2H3,(H,37,42,43)/t17-,18-,19+,20-,28+,29+,30+,33+/m0/s1
InChIKey: ATEGCFWPRAJCNX-NVCNUFFYSA-N
Reference
Cytotoxic Indolocarbazoles from<i>Actinomadura melliaura</i>ATCC 39691
PubChem CID: 122180654
LOTUS: LTS0040386
NPASS: NPC472842
{NPAtlas: NPA018454
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Actinomadura melliaura | Actinomadura | Thermomonosporaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 665.0990000000005
TPSA？: 180.01999999999995
MolLogP？: 2.8869
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | GI | nan | None | 10.1021/acs.jnatprod.5b00429 |
| Homo sapiens | A549 | Activity | 19.9 | % | 10.1021/acs.jnatprod.5b00429 |
| Homo sapiens | A549 | IC50 | 69.6 | nM | 10.1021/acs.jnatprod.5b00429 |
| Homo sapiens | PC-3 | Activity | 39.0 | % | 10.1021/acs.jnatprod.5b00429 |
| Homo sapiens | PC-3 | IC50 | 45.8 | nM | 10.1021/acs.jnatprod.5b00429 |
| Micrococcus luteus | Micrococcus luteus | MIC | 7500.0 | nM | 10.1021/acs.jnatprod.5b00429 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | MIC | 7500.0 | nM | 10.1021/acs.jnatprod.5b00429 |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | MIC | 1000.0 | nM | 10.1021/acs.jnatprod.5b00429 |
| Salmonella enterica | Salmonella enterica | GI | nan | None | 10.1021/acs.jnatprod.5b00429 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 7500.0 | nM | 10.1021/acs.jnatprod.5b00429 |
| None | NON-PROTEIN TARGET | Activity | 31.3 | % | 10.1021/acs.jnatprod.5b00429 |
| None | NON-PROTEIN TARGET | IC50 | 47.3 | nM | 10.1021/acs.jnatprod.5b00429 |