SCS-C005055
Δ9(12)-capnellene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Capnellane 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
Capnella imbricata
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Capnellidae
Genus
Capnella
Species
Capnella imbricata
South China Sea
DOI:
10.1016/s0040-4039(01)94636-2
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
204.4 Da
Threshold ≤ 500
ALogP
4.42
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24
Molecular Weight:
204.3570 Da
SMILES:
C=C1CC[C@H]2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@H]12
InChIKey:
YZTNUNFLAAHBMK-ABHRYQDASA-N
InChI:
InChI=1S/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10)11/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1
Calculated Properties
ALogP:
4.415 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005055
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Capnellane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.