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name Structure Reference Source Properties Activities Metabolism

UNPD189519

AlkaPlorer ID: AK319668

Synonym: None

IUPAC Name: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Structure

SMILES: C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23

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InChI: InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

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InChIKey: PLGBHVNNYDZWGZ-GPUZEBNTSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Senecio scandens Senecio Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 351.3990000000001

TPSA？: 95.89

MolLogP？: 1.2053999999999998

Number of H-Donors: 1

Number of H-Acceptors: 6

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Heterodera schachtii Heterodera schachtii MIC50 3400.0 ug.mL-1 10.1002/ps.1764
Heterodera schachtii Heterodera schachtii MIC50 7200.0 ug.mL-1 10.1002/ps.1764
Heterodera schachtii Heterodera schachtii MIC50 nan None 10.1002/ps.1764
Homo sapiens 786-0 GI50 100000.0 nM None
Homo sapiens A204 IC50 150.0 ug.mL-1 10.1021/np50058a005
Homo sapiens A498 GI50 100000.0 nM None
Homo sapiens A549 GI50 100000.0 nM None
Homo sapiens ACHN GI50 100000.0 nM None
Homo sapiens BT-549 GI50 100000.0 nM None
Homo sapiens CAKI-1 GI50 100000.0 nM None
Homo sapiens CCRF-CEM GI50 100000.0 nM None
Homo sapiens COLO 205 GI50 100000.0 nM None
Homo sapiens DU-145 GI50 100000.0 nM None
Homo sapiens EKVX GI50 100000.0 nM None
Homo sapiens HCC 2998 GI50 100000.0 nM None
Homo sapiens HCT-116 GI50 100000.0 nM None
Homo sapiens HCT-15 GI50 100000.0 nM None
Homo sapiens HL-60 GI50 100000.0 nM None
Homo sapiens HOP-92 GI50 100000.0 nM None
Homo sapiens Hs-578T GI50 100000.0 nM None
Homo sapiens HT-29 GI50 100000.0 nM None
Homo sapiens IGROV-1 GI50 100000.0 nM None
Homo sapiens K562 GI50 48.19 nM None
Homo sapiens KM12 GI50 100000.0 nM None
Homo sapiens LOX IMVI GI50 100000.0 nM None
Homo sapiens M14 GI50 100000.0 nM None
Homo sapiens Malme-3M GI50 94623.72 nM None
Homo sapiens MCF7 GI50 100000.0 nM None
Homo sapiens MDA-MB-231 GI50 100000.0 nM None
Homo sapiens MDA-MB-435 GI50 100000.0 nM None
Homo sapiens MDA-N GI50 100000.0 nM None
Homo sapiens MOLT-4 GI50 100000.0 nM None
Homo sapiens NCI/ADR-RES GI50 100000.0 nM None
Homo sapiens NCI-H226 GI50 100000.0 nM None
Homo sapiens NCI-H23 GI50 100000.0 nM None
Homo sapiens NCI-H322M GI50 100000.0 nM None
Homo sapiens NCI-H460 GI50 100000.0 nM None
Homo sapiens NCI-H522 GI50 100000.0 nM None
Homo sapiens OVCAR-3 GI50 100000.0 nM None
Homo sapiens OVCAR-4 GI50 100000.0 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 100000.0 nM None
Homo sapiens PC-3 GI50 100000.0 nM None
Homo sapiens SF-268 GI50 100000.0 nM None
Homo sapiens SF-295 GI50 100000.0 nM None
Homo sapiens SF-539 GI50 100000.0 nM None
Homo sapiens SK-MEL-2 GI50 100000.0 nM None
Homo sapiens SK-MEL-28 GI50 100000.0 nM None
Homo sapiens SK-MEL-5 GI50 100000.0 nM None
Homo sapiens SK-OV-3 GI50 100000.0 nM None
Homo sapiens SN12C GI50 100000.0 nM None
Homo sapiens SNB-19 GI50 100000.0 nM None
Homo sapiens SNB-75 GI50 100000.0 nM None
Homo sapiens SW-620 GI50 100000.0 nM None
Homo sapiens T47D GI50 100000.0 nM None
Homo sapiens TK-10 GI50 100000.0 nM None
Homo sapiens U-251 GI50 100000.0 nM None
Homo sapiens UACC-257 GI50 100000.0 nM None
Homo sapiens UACC-62 GI50 100000.0 nM None
Homo sapiens UO-31 GI50 100000.0 nM None
Meloidogyne incognita Meloidogyne incognita MIC50 2900.0 ug.mL-1 10.1002/ps.1764
Meloidogyne incognita Meloidogyne incognita MIC50 nan None 10.1002/ps.1764

Metabolism Information