Molecule

UNPD115422

AlkaPlorer ID: AK462078

Synonym: None

IUPAC Name: (2R,3S)-N-[(2Z,5R,6R,7R,8S,10Z,13S)-6,8-dihydroxy-13-[(3R)-8-hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]-5,7-dimethyltetradeca-2,10-dienyl]-3-hydroxy-2-methylhexanamide

Structure

SMILES: CCC[C@H](O)[C@@H](C)C(O)=NC/C=C\C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)C/C=C\C[C@H](C)[C@H]1CC2=CC(OC)=CC(O)=C2C(=O)O1

InChI: InChI=1S/C33H51NO8/c1-7-12-26(35)23(5)32(39)34-16-11-10-14-21(3)31(38)22(4)27(36)15-9-8-13-20(2)29-18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)/b9-8-,11-10-/t20-,21+,22+,23+,26-,27-,29+,31+/m0/s1

InChIKey: MXMBYAYSVKOAKI-AUCOEVCUSA-N

Reference

Isolation and Structure Elucidation of Cruentarens A and B — Novel Members of the Benzolactone Class of ATPase Inhibitors from the Myxobacterium <i>Byssovorax cruenta</i>

PubChem CID: 16093988

LOTUS: LTS0269566

SuperNatural Ⅲ: SN0238015-04

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Byssovorax cruenta	Byssovorax	Polyangiaceae	Polyangiales	None	Myxococcota	None	Bacteria

Properties Information

Molecule Weight: 589.7700000000003

TPSA？: 149.04

MolLogP？: 5.148700000000006

Number of H-Donors: 5

Number of H-Acceptors: 8

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	L929	IC50	1.0	ug.mL-1	10.1016/j.ejmech.2020.112779