Navigation

name Structure Reference Source Properties Activities Metabolism

Terpendole E

AlkaPlorer ID: AK033505

Synonym: None

IUPAC Name: (1S,2S,5S,7S,9R,10R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol

Structure

SMILES: CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2CC4=C(NC5=CC=CC=C45)[C@@]23C)O1

copy

InChI: InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1

copy

InChIKey: SVYIMXYKHRBHSG-KYYKPQATSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Albophoma yamanashiensis Albophoma Ophiocordycipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 437.62400000000014

TPSA？: 65.48

MolLogP？: 5.103600000000005

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A2780 IC50 31100.0 nM 10.1021/np501018w
Homo sapiens A549 IC50 18820.0 nM 10.1021/np501018w
Homo sapiens K562 IC50 38700.0 nM 10.1021/np501018w
Homo sapiens Kinesin-like protein 1 IC50 23000.0 nM 10.1016/j.ejmech.2013.01.031
Homo sapiens Kinesin-like protein 1 IC50 34700.0 nM 10.1016/j.bmcl.2016.11.013
Homo sapiens MDA-MB-231 IC50 39220.0 nM 10.1021/np501018w
None NON-PROTEIN TARGET IC50 12100.0 nM 10.1016/j.bmcl.2016.11.013
None Unchecked IC50 100000.0 nM 10.1016/j.bmcl.2016.11.013

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004961 CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 RXN-15735
AKRT004967 CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@@H]1CC2OC23C2CC[C@H]4Cc5c([nH]c6ccccc56)[C@]4(C)[C@@]2(C)CC[C@@H]3O1 MNXR187084
AKRT004968 CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 R10405
AKRT004969 CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 RXN-15955
AKRT004970 CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O R10376
AKRT004971 CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1>>O=CO R10376