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name Structure Reference Source Properties Activities Metabolism

(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetra

AlkaPlorer ID: AK185859

Synonym: None

IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structure

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

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InChI: InChI=1S/C44H71NO13/c1-22(48)45-30-35(58-37-34(52)33(51)31(49)25(20-46)56-37)32(50)26(21-47)55-36(30)57-29-12-13-41(6)27(40(29,4)5)11-14-43(8)28(41)10-9-23-24-19-39(2,3)15-17-44(24,38(53)54)18-16-42(23,43)7/h9,24-37,46-47,49-52H,10-21H2,1-8H3,(H,45,48)(H,53,54)/t24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37-,41-,42+,43+,44-/m0/s1

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InChIKey: UZTOJMXJDIYVJE-ZPBDQCMMSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Glinus lotoides Glinus Molluginaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 822.0460000000007

TPSA？: 228.19

MolLogP？: 3.866100000000008

Number of H-Donors: 8

Number of H-Acceptors: 12

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HeLa IC50 10000.0 nM 10.1016/j.bmcl.2006.05.086
Homo sapiens HeLa Inhibition 0.79 % 10.1016/j.bmcl.2006.05.086
Homo sapiens HeLa Inhibition 1.71 % 10.1016/j.bmcl.2006.05.086
Homo sapiens HeLa Inhibition 10.04 % 10.1016/j.bmcl.2006.05.086
Homo sapiens HeLa Inhibition 42.02 % 10.1016/j.bmcl.2006.05.086
Mus musculus WEHI-164 IC50 30.0 nM 10.1016/j.bmcl.2006.05.086
None NON-PROTEIN TARGET IC50 18.0 nM 10.1016/j.ejmech.2015.12.034

Metabolism Information