Molecule

Botryosulfuranol A

AlkaPlorer ID: AK117705

Synonym: None

IUPAC Name: None

Structure

SMILES: CS[C@H]1C2=CC=CC=C2O[C@]12C(=O)N1O[C@]3(CCC=CC3=O)[C@@H](O)[C@@]1(SC)C(=O)N2C

InChI: InChI=1S/C21H22N2O6S2/c1-22-18(27)21(31-3)16(25)19(11-7-6-10-14(19)24)29-23(21)17(26)20(22)15(30-2)12-8-4-5-9-13(12)28-20/h4-6,8-10,15-16,25H,7,11H2,1-3H3/t15-,16+,19-,20-,21+/m0/s1

InChIKey: FWQZEHMYXPCCOA-CEDHKZHLSA-N

Reference

Thiodiketopiperazines with two spirocyclic centers extracted from Botryosphaeria mamane, an endophytic fungus isolated from Bixa orellana L.

PubChem CID: 146682373

LOTUS: LTS0111581

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NPAtlas: NPA025902

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Botryosphaeria	Botryosphaeriaceae	Botryosphaeriales	Dothideomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 462.54900000000015

TPSA？: 96.37999999999998

MolLogP？: 1.5032999999999994

Number of H-Donors: 1

Number of H-Acceptors: 8

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HepG2	GI50	8000.0	nM	10.1021/acs.jnatprod.9b01283