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(E)-10-(acetyloxy)-N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboximidic acid

AlkaPlorer ID: AK158415

Synonym: None

IUPAC Name: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-(3-aminopropyl)piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

Structure

SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCCN5CCN(CCCN)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

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InChI: InChI=1S/C42H72N4O3/c1-29-13-18-42(37(48)44-22-10-24-46-27-25-45(26-28-46)23-9-21-43)20-19-40(7)32(36(42)30(29)2)11-12-34-39(6)16-15-35(49-31(3)47)38(4,5)33(39)14-17-41(34,40)8/h11,29-30,33-36H,9-10,12-28,43H2,1-8H3,(H,44,48)/t29-,30+,33+,34-,35+,36+,39+,40-,41-,42+/m1/s1

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InChIKey: IUJKWMKQXCXZKK-BLNYKQIKSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Ilex paraguariensis Ilex Aquifoliaceae Aquifoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 681.063

TPSA？: 87.9

MolLogP？: 7.048400000000007

Number of H-Donors: 2

Number of H-Acceptors: 6

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cytochrome P450 19A1 IC50 500000.0 nM 10.1016/j.ejmech.2007.11.021
Homo sapiens MRC5 IC50 1610.0 nM 10.1016/j.bmc.2007.10.031
Plasmodium falciparum Histidine-rich protein IC50 20000000.0 nM 10.1016/j.bmc.2007.10.031
Plasmodium falciparum Histidine-rich protein Inhibition 12.9 % 10.1016/j.bmc.2007.10.031
Plasmodium falciparum Histidine-rich protein Inhibition 24.6 % 10.1016/j.bmc.2007.10.031
Plasmodium falciparum Histidine-rich protein Ratio IC50 3.4 None 10.1016/j.bmc.2007.10.031
Plasmodium falciparum Plasmodium falciparum IC50 170.0 nM 10.1016/j.bmc.2007.10.031
Plasmodium falciparum Plasmodium falciparum IC50 460.0 nM 10.1016/j.bmc.2007.10.031
None Unchecked Ratio 0.37 None 10.1016/j.bmc.2007.10.031
None Unchecked Selectivity index 9.6 None 10.1016/j.bmc.2007.10.031

Metabolism Information