SCS-C003549
scedogiine B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Aromadendrane 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
Scedosporium dehoogii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Microascales
Family
Microascaceae
Genus
Scedosporium
Species
Scedosporium dehoogii
Sanya
DOI:
10.1039/c6ra21142a
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
2.56
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O2
Molecular Weight:
234.3390 Da
SMILES:
C[C@H]1C(=O)C=C2[C@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C
InChIKey:
UIXOARANDHIDJF-AHORFVQGSA-N
InChI:
InChI=1S/C15H22O2/c1-8-11(16)7-10-12(8)13-9(14(13,2)3)5-6-15(10,4)17/h7-9,12-13,17H,5-6H2,1-4H3/t8-,9+,12-,13+,15-/m0/s1
Calculated Properties
ALogP:
2.565 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003549
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Aromadendrane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.