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name Structure Reference Source Properties Activities Metabolism

(3S,7S,10S)-10-[(2R)-butan-2-yl]-6-[(2S,3R)-2-(dimethylamino)-3-methylpentanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),13,15,18-tetraene-8,11-dione

AlkaPlorer ID: AK324206

Synonym: None

IUPAC Name: (3S,7S,10S,13Z)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-methylpentanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione

Structure

SMILES: CCC(C)[C@@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](C(C)CC)N(C)C)OC2=CC=C(/C=C\N=C1O)C=C2

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InChI: InChI=1S/C27H40N4O4/c1-7-17(3)22-25(32)28-15-13-19-9-11-20(12-10-19)35-21-14-16-31(24(21)26(33)29-22)27(34)23(30(5)6)18(4)8-2/h9-13,15,17-18,21-24H,7-8,14,16H2,1-6H3,(H,28,32)(H,29,33)/b15-13-/t17?,18?,21-,22-,23-,24-/m0/s1

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InChIKey: SUFYJRIKGVPYQN-UDEKJYPFSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Ziziphus oxyphylla Ziziphus Rhamnaceae Rosales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 484.6410000000002

TPSA？: 97.96

MolLogP？: 4.323200000000003

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens MRC5 IC50 64000.0 nM 10.1021/acs.jnatprod.6b00633
Plasmodium falciparum Plasmodium falciparum IC50 32000.0 nM 10.1021/acs.jnatprod.6b00633

Metabolism Information