SCS-C001327
aspterric acid methyl ester
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Daucane sesquiterpenoids
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 41413
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Weizhou Island
DOI:
10.3390/md21010027
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
280.4 Da
Threshold ≤ 500
ALogP
2.21
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H24O4
Molecular Weight:
280.3600 Da
SMILES:
COC(=O)[C@@]1(O)CC[C@H]2C(=C(C)C)CC[C@@]23CO[C@@H]1C3
InChIKey:
NIRLSXGBOHJZGH-SJXGUFTOSA-N
InChI:
InChI=1S/C16H24O4/c1-10(2)11-4-6-15-8-13(20-9-15)16(18,14(17)19-3)7-5-12(11)15/h12-13,18H,4-9H2,1-3H3/t12-,13+,15+,16+/m0/s1
Calculated Properties
ALogP:
2.206 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001327
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Daucane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.