Pestahivin
AlkaPlorer ID: AK090278
Synonym: None
IUPAC Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-14-(1H-indol-3-ylmethyl)-7,13,19,20-tetramethyl-5,17-bis[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
Structure
SMILES: CCCC[C@@H](C)C[C@@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C(=O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](C[C@H](C)CCCC)N=C(O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
InChI: InChI=1S/C52H82N8O8/c1-13-15-20-34(7)28-41-49(64)58(10)36(9)52(67)68-45(24-19-25-53)48(63)57-42(29-35(8)21-16-14-2)51(66)59(11)43(27-33(5)6)46(61)55-40(26-32(3)4)50(65)60(12)44(47(62)56-41)30-37-31-54-39-23-18-17-22-38(37)39/h17-18,22-23,31-36,40-45,54H,13-16,19-21,24,26-30H2,1-12H3,(H,55,61)(H,56,62)(H,57,63)/t34-,35-,36+,40+,41+,42+,43+,44+,45-/m1/s1
InChIKey: JZGSPBVWRMFPMC-HGPNIOGMSA-N
Reference
The 3D‐structure of a natural inhibitor of cell adhesion molecule expression
PubChem CID: 10931051
LOTUS: LTS0222916
{NPAtlas: NPA018148
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pestalotiopsis sp. | Pestalotiopsis | Sporocadaceae | Xylariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 947.2759999999996
TPSA？: 224.58
MolLogP？: 8.940780000000004
Number of H-Donors: 4
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|