Xylopine
AlkaPlorer ID: AK006134
Synonym: None
IUPAC Name: (12S)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Structure
SMILES: COC1=CC=C2C(=C1)C[C@@H]1NCCC3=CC4=C(OCO4)C2=C31
InChI: InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m0/s1
InChIKey: RFWCCZDSXIZJMF-AWEZNQCLSA-N
Reference
PubChem CID: 44422616
LOTUS: LTS0201205
SuperNatural Ⅲ: SN0324216-01
NPASS: NPC304659
data_source: manually
Source
Properties Information
Molecule Weight: 295.338
TPSA？: 39.72
MolLogP？: 2.833800000000001
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | CC50 | 64600.0 | nM | 10.1016/j.bmc.2006.10.034 |
| None | B-cell | IC50 | 8100.0 | nM | 10.1016/j.bmc.2006.10.034 |
| None | T-cell | IC50 | 5690.0 | nM | 10.1016/j.bmc.2006.10.034 |
| None | T-cell | Ratio CC50/IC50 | 8.0 | None | 10.1016/j.bmc.2006.10.034 |
| None | Unchecked | Ratio CC50/IC50 | 11.0 | None | 10.1016/j.bmc.2006.10.034 |