SCS-C008428
6-formyl-5-isopropyl-3-hydroxymethyl-7-methyl-1H-indene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Muriceides collaris
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Muriceides
Species
Muriceides collaris
South China Sea
Drug-likeness (Lipinski Ro5)
Molecular Weight
230.3 Da
Threshold ≤ 500
ALogP
2.86
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:
C15H18O2
Molecular Weight:
230.3070 Da
SMILES:
Cc1c(C=O)c(C(C)C)cc2c1CC=C2CO
InChIKey:
GJXXPYPOOFXAAR-UHFFFAOYSA-N
InChI:
InChI=1S/C15H18O2/c1-9(2)13-6-14-11(7-16)4-5-12(14)10(3)15(13)8-17/h4,6,8-9,16H,5,7H2,1-3H3
Calculated Properties
ALogP:
2.863 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008428
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.