Pyrrospirone C
AlkaPlorer ID: AK101814
Synonym: None
IUPAC Name: (3S,4R,5S,7R,9S,10R,13R,14S,19R,27S)-13-ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,16(26),21(25),22-pentaene-15,17-dione
Structure
SMILES: C=C[C@@H]1C=C(C)[C@H]2[C@@H]3[C@H](OC4=CC=C(C=C4)C[C@@]4(O)C=C(C(=O)[C@@H]13)C(O)=N4)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChI: InChI=1S/C31H37NO4/c1-6-20-12-18(4)25-24-23(20)27(33)22-15-31(35,32-29(22)34)14-19-7-9-21(10-8-19)36-28(24)26-17(3)11-16(2)13-30(25,26)5/h6-10,12,15-17,20,23-26,28,35H,1,11,13-14H2,2-5H3,(H,32,34)/t16-,17+,20-,23+,24-,25+,26+,28+,30+,31-/m1/s1
InChIKey: KXMGXXHZDLJDBH-UHLMFRFDSA-N
Reference
PubChem CID: 10907072
LOTUS: LTS0079450
SuperNatural Ⅲ: SN0198069-02
NPASS: NPC71205
{NPAtlas: NPA015997
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Neonectria | Nectriaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 487.6400000000002
TPSA？: 79.12
MolLogP？: 5.457100000000005
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HL-60 | IC50 | 120.0 | nM | 10.1016/j.bmcl.2008.10.032 |
| Homo sapiens | HL-60 | IC50 | 120.0 | nM | 10.1021/acs.jmedchem.6b00788 |
| Homo sapiens | K562 | IC50 | 450.0 | nM | 10.1016/j.bmcl.2008.10.032 |
| Homo sapiens | LNCaP | IC50 | 480.0 | nM | 10.1016/j.bmcl.2008.10.032 |