SCS-C002937
spirofragilin
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bicyclogermacrane sesquiterpenoids
Glycoside
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
Dysidea fragilis
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea fragilis
Hainan Island
DOI:
10.1080/10286020500172392
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.4 Da
Threshold ≤ 500
ALogP
3.11
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:
C15H24O2
Molecular Weight:
236.3550 Da
SMILES:
CC1=C[C@@H]2C[C@]3(CCO[C@H]3O)C(C)(C)[C@@H]2CC1
InChIKey:
QUUFIGWLCXSXAR-BHPKHCPMSA-N
InChI:
InChI=1S/C15H24O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h8,11-13,16H,4-7,9H2,1-3H3/t11-,12-,13-,15+/m1/s1
Calculated Properties
ALogP:
3.114 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002937
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bicyclogermacrane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.