Molecule

Penasin

AlkaPlorer ID: AK093143

Synonym: None

IUPAC Name: (2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol

Structure

SMILES: CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC[C@@H]1OC[C@H](N)[C@@H]1O

InChI: InChI=1S/C30H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-30(32)28(31)27-33-29/h17-18,21-22,28-30,32H,2-16,19-20,23-27,31H2,1H3/b18-17-,22-21-/t28-,29-,30-/m0/s1

InChIKey: ALQUBUWDXLROPS-NKLHEEPMSA-N

Reference

Penasins A−E, Long-Chain Cytotoxic Sphingoid Bases, from a Marine Sponge <i>Penares</i> sp

PubChem CID: 50901043

LOTUS: LTS0091470

SuperNatural Ⅲ: SN0008903-02

NPASS: NPC3094

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Penares	Geodiidae	Tetractinellida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 463.7910000000003

TPSA？: 55.48

MolLogP？: 8.397800000000009

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HeLa	IC50	10.0	ug.mL-1	10.1021/np1003565
Mus musculus	P388	IC50	50.0	ug.mL-1	10.1021/np1003565