SCS-C001985
A3
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Germacrane sesquiterpenoids | Humulane 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
Sinularia hirta
(Sinularia brevicaulis)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia hirta
Yalong Bay
DOI:
10.27690/d.cnki.ggdyk.2021.000158
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.2 Da
Threshold ≤ 500
ALogP
3.02
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:
C14H22O2
Molecular Weight:
222.1620 Da
SMILES:
C=C1CCC(=O)C(C)CCC=C(C)CC1O
InChIKey:
QMFPHKJDIVUJNN-UHFFFAOYSA-N
InChI:
InChI=1S/C14H22O2/c1-10-5-4-6-11(2)13(15)8-7-12(3)14(16)9-10/h5,11,14,16H,3-4,6-9H2,1-2H3
Calculated Properties
ALogP:
3.019 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001985
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Germacrane sesquiterpenoids
Humulane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.