Molecule

Pachystermine A

AlkaPlorer ID: AK015833

Synonym: None

IUPAC Name: (3R)-1-[(3S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one

Structure

SMILES: CC(C)[C@@H]1CN([C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]43)C2=O)C1=O

InChI: InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,25-,28+,29+/m0/s1

InChIKey: MHFGHEARXPBTQH-RYPSFVHFSA-N

Reference

Alkaloids from <i>Pachysandra terminalis</i> Inhibit Breast Cancer Invasion and Have Potential for Development As Antimetastasis Therapeutic Agents

PubChem CID: 22296920

LOTUS: LTS0147441

SuperNatural Ⅲ: SN0225590-06

NPASS: NPC34811

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Pachysandra terminalis	Pachysandra	Buxaceae	Buxales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 456.71500000000026

TPSA？: 40.620000000000005

MolLogP？: 5.257400000000006

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	MDA-MB-231	IC50	320.0	nM	10.1021/np300207c