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chanoclavine-I

AlkaPlorer ID: AK002697

Synonym: 'CC', 'Chanoclavine II', '', 'Chanoclavine-II', 'Chanoclavine-1', 'chanoclavin-I', 'chanoclavine', 'Isochanoclavine-I', 'Chanoclavine-I'

IUPAC Name: (E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol

Structure

SMILES: CN[C@@H]1CC2=CNC3=CC=CC(=C23)[C@H]1/C=C(\C)CO

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InChI: InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1

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InChIKey: SAHHMCVYMGARBT-HEESEWQSSA-N

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Source

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

Properties Information

Molecule Weight: 256.349

TPSA？: 48.05

MolLogP？: 2.3342000000000005

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010840 CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)O>>CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO RXN-11389
AKRT010865 CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)C=O>>CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO enzymemap_4289
AKRT010866 CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO>>CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 MNXR176013
AKRT010867 CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO>>CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)C=O RXN-13468