Pyrrospirone A
AlkaPlorer ID: AK001871
Synonym: None
IUPAC Name: (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25S,26S)-3,21-dihydroxy-6,8,10,12-tetramethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
Structure
SMILES: CC1=C[C@H]2[C@@H]3C(=O)[C@]4(C[C@H]2O)C[C@](O)(CC2=CC=C(C=C2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)NC4=O
InChI: InChI=1S/C31H39NO5/c1-15-9-16(2)25-26-23-22-20(10-17(3)24(23)29(25,4)11-15)21(33)13-30(27(22)34)14-31(36,32-28(30)35)12-18-5-7-19(37-26)8-6-18/h5-8,10,15-16,20-26,33,36H,9,11-14H2,1-4H3,(H,32,35)/t15-,16+,20-,21-,22+,23-,24-,25+,26+,29+,30+,31-/m1/s1
InChIKey: HECJLRHOFZNKOS-JAYQBPHDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Neonectria | Nectriaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 505.6550000000003
TPSA？: 95.86
MolLogP？: 3.645500000000002
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HL-60 | Activity | nan | None | 10.1016/j.bmcl.2008.10.032 |
| Homo sapiens | HL-60 | IC50 | 14910.0 | nM | 10.1016/j.bmcl.2008.10.032 |
| Homo sapiens | K562 | IC50 | 9960.0 | nM | 10.1016/j.bmcl.2008.10.032 |
| Homo sapiens | LNCaP | IC50 | 17970.0 | nM | 10.1016/j.bmcl.2008.10.032 |