Molecule

Antioquine

AlkaPlorer ID: AK034720

Synonym: None

IUPAC Name: (1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol

Structure

SMILES: COC1=C2C=C3C(=C1)CCN(C)[C@@H]3CC1=CC=C(O)C(=C1)C1=CC(=CC=C1OC)C[C@H]1C3=C(C=C(OC)C(O)=C3O2)CCN1C

InChI: InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1

InChIKey: MNNXIEANPHEHSB-WDYNHAJCSA-N

Reference

PubChem CID: 10393931

SuperNatural Ⅲ: SN0230390-03

NPASS: NPC22115

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Alnus formosana	Alnus	Betulaceae	Fagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Choisya ternata	Choisya	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dalbergia sissoides	Dalbergia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pestalotiopsis disseminata	Pestalotiopsis	Sporocadaceae	Xylariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Lampropeltis getula	Lampropeltis	Colubridae	Squamata	Lepidosauria	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 608.7350000000001

TPSA？: 83.86000000000001

MolLogP？: 6.439700000000008

Number of H-Donors: 2

Number of H-Acceptors: 8

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HeLa	IC50	548.5	ug.mL-1	10.1016/j.bmc.2008.02.015
Homo sapiens	HepG2	IC50	460.0	ug.mL-1	10.1016/j.bmc.2008.02.015
Rattus norvegicus	Dopamine transporter	IC50	3400.0	nM	10.1021/np50124a001
Rattus norvegicus	Hepatocyte	IC50	4.06	ug.mL-1	10.1016/j.bmc.2008.02.015
None	Unchecked	Ratio IC50	0.9	None	10.1021/np50124a001
None	Unchecked	Ratio IC50	29.4	None	10.1021/np50124a001