SCS-C000562
AM6898B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane sesquiterpenoids
Chemical Structure
Loading 3D structure...
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
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Microascales
Family
Microascaceae
Genus
Pseudallescheria
Species
Pseudallescheria boydii
South China Sea
DOI:
10.1021/acs.jnatprod.8b01053
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.2 Da
Threshold ≤ 500
ALogP
1.99
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O3
Molecular Weight:
250.1600 Da
SMILES:
C=C1CC[C@@]2(O)C[C@@H]1[C@@](C)(O)C(=O)[C@H]2C=C(C)C
InChIKey:
WDQWJAUHOXOJKS-AYRXBEOTSA-N
InChI:
InChI=1S/C15H22O3/c1-9(2)7-11-13(16)14(4,17)12-8-15(11,18)6-5-10(12)3/h7,11-12,17-18H,3,5-6,8H2,1-2,4H3/t11-,12+,14-,15-/m1/s1
Calculated Properties
ALogP:
1.990 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000562
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Bone metabolism / Osteoclast | — | osteoclasts | 0.1 μM | 10.1021/acs.jnatprod.8b01053 Journal of Natural Products |