19-(hydroxymethyl)-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(11),3,5,7,9,15,17,19-nonaen-14-one
AlkaPlorer ID: AK040818
Synonym: None
IUPAC Name: 19-(hydroxymethyl)-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
Structure
SMILES: O=C1C2=C(C=C3C4=NC5=CC=CC=C5C=C4CN31)C(CO)=CC=C2
InChI: InChI=1S/C20H14N2O2/c23-11-13-5-3-6-15-16(13)9-18-19-14(10-22(18)20(15)24)8-12-4-1-2-7-17(12)21-19/h1-9,23H,10-11H2
InChIKey: FIAAPZRVXZOWNP-UHFFFAOYSA-N
Reference
Quinoline alkaloids from Camptotheca acuminata
PubChem CID: 9883320
LOTUS: LTS0205212
SuperNatural Ⅲ: SN0086269
COCONUT: CNP0130006
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Camptotheca acuminata | Camptotheca | Nyssaceae | Cornales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 314.34400000000005
TPSA？: 55.120000000000005
MolLogP？: 3.0707000000000004
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DNA topoisomerase I | Inhibition | 20.0 | % | 10.1021/jm800259e |
| Homo sapiens | DU-145 | Activity | nan | None | 10.1016/j.bmcl.2008.01.082 |
| Homo sapiens | HT-29 | Activity | nan | None | 10.1016/j.bmcl.2008.01.082 |
| Homo sapiens | KB | ED50 | 0.61 | ug ml-1 | 10.1016/j.bmcl.2008.01.082 |
| Mus musculus | P388 | ED50 | 1.32 | ug ml-1 | 10.1016/j.bmcl.2008.01.082 |
| Mus musculus | P388 | IC50 | 35500.0 | nM | 10.1021/jm051116e |
| Mus musculus | P388CPT45 | IC50 | 43000.0 | nM | 10.1021/jm051116e |
| None | NON-PROTEIN TARGET | IC50 | 1010.0 | nM | 10.1016/j.bmcl.2008.01.082 |