SCS-C005581
peaurantiogriseol E
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Monacolins and Monacolin derivatives
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium aurantiogriseum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium aurantiogriseum
Qi'ao Mangrove Nature Reserve
DOI:
10.3390/md13106306
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
264.4 Da
Threshold ≤ 500
ALogP
2.34
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H24O3
Molecular Weight:
264.3650 Da
SMILES:
C[C@]12C=C[C@H]3C[C@H](CO)CC[C@H]3[C@@]1(C)C(=O)CCO2
InChIKey:
KWZDAZLEQWOPGV-WALBABNVSA-N
InChI:
InChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3/t11-,12+,13-,15+,16+/m1/s1
Calculated Properties
ALogP:
2.335 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005581
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Monacolins and Monacolin derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.