SCS-C008379
(6R,7aR,8S)-6,7a,8-trimethyl-2,5,6,8,9,10-hexahydro-1H-4-benzoxonine-3,7-dione
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane 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
Lemnalia flava
(soft coral)
Original source name: Lemnalia flava | L. flava
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Lemnalia
Species
Lemnalia flava
South China Sea
· -15 m
DOI:
10.1021/acs.joc.8b02912
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
2.89
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O3
Molecular Weight:
250.3380 Da
SMILES:
C[C@@H]1COC(=O)CCC2=CCC[C@H](C)[C@@]2(C)C1=O
InChIKey:
GFBOBQWXUUTFHF-JRPNMDOOSA-N
InChI:
InChI=1S/C15H22O3/c1-10-9-18-13(16)8-7-12-6-4-5-11(2)15(12,3)14(10)17/h6,10-11H,4-5,7-9H2,1-3H3/t10-,11+,15-/m1/s1
Calculated Properties
ALogP:
2.891 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008379
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.