Shearinine D
AlkaPlorer ID: AK004229
Synonym: None
IUPAC Name: (1S,4R,5S,16R,17S,23S,26S,30R)-17,26-dihydroxy-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),8,10(18),11,19,27-hexaen-29-one
Structure
SMILES: CC1(C)C=C2C3=CC4=C(C=C3[C@@H](O)[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/C37H45NO6/c1-31(2)17-23-19-15-24-20(14-21(19)28(40)27(23)32(3,4)43-31)22-13-18-9-10-36(41)26-16-25(39)30-33(5,6)44-37(26,42-30)12-11-34(36,7)35(18,8)29(22)38-24/h14-18,27-28,30,38,40-41H,9-13H2,1-8H3/t18-,27+,28+,30-,34+,35+,36+,37-/m0/s1
InChIKey: DFVYLDHDFLHIAA-UWMNKGBPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium simplicissimum | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 599.7680000000001
TPSA？: 101.01000000000002
MolLogP？: 5.956300000000006
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HL-60 | Activity | 39.0 | % | 10.1021/np060396d |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np060396d |