Molecule

Thebaine

AlkaPlorer ID: AK002221

Synonym: None

IUPAC Name: (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

SMILES: COC1=CC=C2[C@H]3CC4=C5C(=C(OC)C=C4)O[C@@H]1[C@@]25CCN3C

InChI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

InChIKey: FQXXSQDCDRQNQE-VMDGZTHMSA-N

PubChem CID: 5324289

LOTUS: LTS0143909

SuperNatural Ⅲ: SN0093155-05

NPASS: NPC180756

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Papaver somniferum	Papaver	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aloe microstigma	Aloe	Asphodelaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 311.3810000000001

TPSA？: 30.93

MolLogP？: 2.4245

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 5

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Mu opioid receptor	EC50	5600.0	nM	10.1074/jbc.m703272200
Homo sapiens	Mu opioid receptor	Emax	76.3	%	10.1074/jbc.m703272200
Homo sapiens	Mu opioid receptor	Ki	7400.0	nM	10.1074/jbc.m703272200
None	Unchecked	Potency	44668.4	nM	None
None	Unchecked	Potency	50118.7	nM	None

AKRT ID	Reaction	Reaction Link ID
AKRT011182	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5>>C=O	RXN-8147
AKRT011183	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5>>COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5	RXN-8149
AKRT011184	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5>>COc1ccc2c3c1OC1C(=O)CC=C4[C@@H](C2)N(C)CC[C@]431	R05126
AKRT011185	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5>>COc1ccc2c3c1O[C@H]1C(=O)CC=C4[C@@H](C2)N(C)CC[C@]431	RXN-8147
AKRT011195	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1OC(C)=O>>CC(=O)O.COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5	None
AKRT011196	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1OC(C)=O>>COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5	RXN-8144