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(E)-N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-10-hydroxy-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: AK158419

Synonym: None

IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

Structure

SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCCN3CCN(CCCN)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

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InChI: InChI=1S/C40H70N4O2/c1-28-12-17-40(35(46)42-21-9-23-44-26-24-43(25-27-44)22-8-20-41)19-18-38(6)30(34(40)29(28)2)10-11-32-37(5)15-14-33(45)36(3,4)31(37)13-16-39(32,38)7/h10,28-29,31-34,45H,8-9,11-27,41H2,1-7H3,(H,42,46)/t28-,29+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1

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InChIKey: QMUZXPQETORSJB-NUMWABAPSA-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: 639.0260000000002

TPSA？: 81.83000000000001

MolLogP？: 6.477600000000008

Number of H-Donors: 3

Number of H-Acceptors: 5

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
Plasmodium falciparum Plasmodium falciparum IC50 320.0 nM 10.1016/j.bmc.2007.10.031

Metabolism Information