Roquefortine I
AlkaPlorer ID: AK052780
Synonym: None
IUPAC Name: (1S,4E,9R)-4-(1H-imidazol-5-ylmethylidene)-7-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Structure
SMILES: C=CC(C)(C)[C@@]12CC3(OC)C(O)=N/C(=C/C4=CN=CN4)C(=O)N3[C@@H]1NC1=CC=CC=C12
InChI: InChI=1S/C23H25N5O3/c1-5-21(2,3)22-12-23(31-4)20(30)27-17(10-14-11-24-13-25-14)18(29)28(23)19(22)26-16-9-7-6-8-15(16)22/h5-11,13,19,26H,1,12H2,2-4H3,(H,24,25)(H,27,30)/b17-10+/t19-,22+,23?/m0/s1
InChIKey: VBCVNTFADLECCP-UINVOOSUSA-N
Reference
Alkaloids from a deep ocean sediment-derived fungus Penicillium sp. and their antitumor activities
PubChem CID: 46894052
LOTUS: LTS0053229
{NPAtlas: NPA003458
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium sp. F23-2 | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 419.48500000000007
TPSA？: 102.84
MolLogP？: 3.1975000000000016
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|