SCS-C001307
8,11-didehydrochermesinone B
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium sp. SCSIO 41030
(soft coral-derived fungus)
Original source name: Penicillium sp. SCSIO41030
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
· -1509m
DOI:
10.1039/d4ob00586d
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
314.3 Da
Threshold ≤ 500
ALogP
2.54
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H18O5
Molecular Weight:
314.3400 Da
SMILES:
CC[C@H](C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O
InChIKey:
IFMXCPAROAIDSF-YYSFKGJASA-N
InChI:
InChI=1S/C18H18O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-9H,5H2,1-4H3/t9-,18-/m0/s1
Calculated Properties
ALogP:
2.541 lipophilicity
TPSA:
69.67 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.3889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001307
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.