Molecule

Elymoclavine

AlkaPlorer ID: AK002924

Synonym: None

IUPAC Name: [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol

SMILES: CN1CC(CO)=C[C@@H]2C3=C4C(=CNC4=CC=C3)C[C@H]21

InChI: InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1

InChIKey: DAVNRFCJMIONPO-UKRRQHHQSA-N

PubChem CID: 440904

CAS: 548-43-6

LOTUS: LTS0085657

NPASS: NPC176199

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Claviceps purpurea	Claviceps	Clavicipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 254.333

TPSA？: 39.26

MolLogP？: 2.0403

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 4

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Claviceps	Claviceps	Activity	50.0	%	10.1021/np50009a003
Claviceps	Claviceps	FC	2.0	None	10.1021/np50009a003
Rattus norvegicus	Rattus norvegicus	Inhibition	71.0	%	10.1021/jm00187a008
Rattus norvegicus	Rattus norvegicus	Inhibition	71.0	%	10.1021/jm00221a022
Rattus norvegicus	Rattus norvegicus	Inhibition	75.0	%	10.1021/jm00221a022
None	Unchecked	Activity	70.0	%	10.1021/np50009a003
None	Unchecked	Activity	nan	None	10.1021/np50009a003

AKRT ID	Reaction	Reaction Link ID
AKRT005333	CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12>>CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	MNXR149113
AKRT007010	CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1>>CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	RXN-11411
AKRT010536	CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21>>CN1CC(C(=O)O)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	R12828
AKRT010537	CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21>>CN1CC(C=O)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	RXN-13483