SCS-C000200
pseuboydones A
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
Pseudallescheria boydii F19-1
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Microascales
Family
Microascaceae
Genus
Pseudallescheria
Species
Pseudallescheria boydii
South China Sea
DOI:
10.1039/c6ra06661e
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
2.42
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]1CC[C@H]2[C@@H]([C@@H]3C1=CC(=O)[C@@H]3C)[C@]2(C)CO
InChIKey:
SPWVRCPZVAYVRO-SROMQFCGSA-N
InChI:
InChI=1S/C15H22O2/c1-8-4-5-11-14(15(11,3)7-16)13-9(2)12(17)6-10(8)13/h6,8-9,11,13-14,16H,4-5,7H2,1-3H3/t8-,9-,11-,13-,14-,15+/m0/s1
Calculated Properties
ALogP:
2.422 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000200
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.