Molecule

Ancorinoside C

AlkaPlorer ID: AK040671

Synonym: '(+)-Ancorinoside C'

IUPAC Name: (2S,3S,4R,5R,6R)-6-[(9R)-22-[(2R)-2-(carboxymethyl)-3-hydroxy-1-methyl-5-oxo-2H-pyrrol-4-yl]-9-methyl-22-oxodocosoxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Structure

SMILES: C[C@H](CCCCCCCCCCCC/C(O)=C1/C(=O)[C@@H](CC(=O)O)N(C)C1=O)CCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI: InChI=1S/C42H71NO17/c1-25(19-15-11-7-5-3-4-6-8-13-17-21-27(45)30-31(48)26(23-29(46)47)43(2)39(30)54)20-16-12-9-10-14-18-22-57-41-36(53)34(51)37(38(60-41)40(55)56)59-42-35(52)33(50)32(49)28(24-44)58-42/h25-26,28,32-38,41-42,44-45,49-53H,3-24H2,1-2H3,(H,46,47)(H,55,56)/b30-27+/t25-,26-,28-,32+,33+,34-,35-,36-,37+,38+,41-,42+/m1/s1

InChIKey: UIDZHDZHHBGSAV-QULNRIIKSA-N

Reference

Ancorinosides B–D, inhibitors of membrane type 1 matrix metalloproteinase (MT1-MMP), from the marine sponge Penares sollasi Thiele

LOTUS: LTS0016409

SuperNatural Ⅲ: SN0371128-03

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Penares sollasi	Penares	Geodiidae	Tetractinellida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 862.020000000001

TPSA？: 290.50999999999993

MolLogP？: 2.463900000000005

Number of H-Donors: 9

Number of H-Acceptors: 15

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi