Molecule

Shearinine F

AlkaPlorer ID: AK030094

Synonym: '(+)-Shearinine F', 'Shearinine F'

IUPAC Name: (1S,4R,5S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11(16),18,27-hexaen-29-one

Structure

SMILES: CC1(C)CC2=C(CC3=CC4=C(C=C23)NC2=C4C[C@@H]3CC[C@@]4(O)C5=CC(=O)[C@@H]6O[C@@]5(CC[C@]4(C)[C@@]23C)OC6(C)C)C(C)(C)O1

InChI: InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-17,20,30,38,40H,9-12,14-15,18H2,1-8H3/t20-,30-,34+,35+,36+,37-/m0/s1

InChIKey: QYRAHJVRFPJIQW-JDUCZRBWSA-N

Reference

Shearinines D–K, new indole triterpenoids from an endophytic Penicillium sp. (strain HKI0459) with blocking activity on large-conductance calcium-activated potassium channels

PubChem CID: 16104607

LOTUS: LTS0068915

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Penicillium simplicissimum	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 583.7690000000003

TPSA？: 80.78

MolLogP？: 6.609500000000007

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 9

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi