Roseocardin
AlkaPlorer ID: AK033498
Synonym: None
IUPAC Name: (3R,10S,13S,16S,19S,20S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Structure
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](C)CCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChI: InChI=1S/C31H53N5O7/c1-11-19(6)24-30(41)35(10)25(18(4)5)31(42)34(9)21(8)27(38)32-14-12-23(37)43-22(16-17(2)3)29(40)36-15-13-20(7)26(36)28(39)33-24/h17-22,24-26H,11-16H2,1-10H3,(H,32,38)(H,33,39)/t19-,20-,21-,22+,24-,25-,26-/m0/s1
InChIKey: IXHIUUIJSWNPTJ-AIOHJFOTSA-N
Reference
PubChem CID: 9916863
LOTUS: LTS0176617
SuperNatural Ⅲ: SN0157758-01
NPASS: NPC62263
{NPAtlas: NPA007179
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trichothecium roseum | Trichothecium | None | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Beauveria felina | Beauveria | Cordycipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 607.7930000000001
TPSA？: 145.43
MolLogP？: 1.5620000000000056
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | Activity | nan | None | 10.1021/np400143j |
| None | NON-PROTEIN TARGET | IC50 | 15090.0 | nM | 10.1021/np400143j |
| None | NON-PROTEIN TARGET | IC50 | nan | None | 10.1021/np400143j |