SCS-C005014
dendryphiellin G | dihydrobipolaroxin D
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane sesquiterpenoids
Glycoside
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1039/np9910800097
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
262.3 Da
Threshold ≤ 500
ALogP
1.10
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18O4
Molecular Weight:
262.3050 Da
SMILES:
C=C1CO[C@@]2(O)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@@]12O
InChIKey:
DKGJSDMEDKZKNB-QOWREQOWSA-N
InChI:
InChI=1S/C15H18O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,10,17-18H,1,7-8H2,2-3H3/t10-,13+,14+,15-/m0/s1
Calculated Properties
ALogP:
1.104 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005014
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.