SCS-C005060
dihydrobipolaroxin B
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:
10.3390/molecules21040473
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
278.3 Da
Threshold ≤ 500
ALogP
1.55
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:
C16H22O4
Molecular Weight:
278.3480 Da
SMILES:
C=C1CO[C@@]2(OC)C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]12O
InChIKey:
DJBCVNOYQWMAPV-GZFHQYITSA-N
InChI:
InChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,11,13,17-18H,1,8-9H2,2-4H3/t11-,13-,14+,15+,16-/m0/s1
Calculated Properties
ALogP:
1.550 lipophilicity
TPSA:
58.92 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005060
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.