Shearinine A
AlkaPlorer ID: AK017513
Synonym: None
IUPAC Name: (1S,4R,5S,16S,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),9,11,18,27-hexaen-29-one
Structure
SMILES: CC1(C)C=C2C3=CC4=C(C=C3C[C@@H]2C(C)(C)O1)C1=C(N4)[C@@]2(C)[C@@H](CC[C@@]3(O)C4=CC(=O)[C@@H]5O[C@@]4(CC[C@@]32C)OC5(C)C)C1
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/h13,16-18,20,25,30,38,40H,9-12,14-15H2,1-8H3/t20-,25-,30-,34+,35+,36+,37-/m0/s1
InChIKey: YAGQIZPAJNEIKG-JHMFTDMYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium janthinellum | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 583.7690000000002
TPSA？: 80.78
MolLogP？: 6.465400000000008
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HL-60 | Activity | 10.0 | % | 10.1021/np060396d |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np060396d |