SCS-C005125
capilloquinol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Farnesane 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 capillosa
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia capillosa
Dongsha Atoll
DOI:
10.3390/md9091469
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
338.4 Da
Threshold ≤ 500
ALogP
5.29
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H26O3
Molecular Weight:
338.4470 Da
SMILES:
CC1=C[C@H]2C/C(C)=C/CC/C(C)=C/[C@@H]3c4cc(O)c(C)cc4O[C@@]13O2
InChIKey:
FWAFECHDILCSFU-OMTFSIPQSA-N
InChI:
InChI=1S/C22H26O3/c1-13-6-5-7-14(2)9-19-18-12-20(23)15(3)10-21(18)25-22(19)16(4)11-17(8-13)24-22/h6,9-12,17,19,23H,5,7-8H2,1-4H3/b13-6+,14-9+/t17-,19-,22+/m1/s1
Calculated Properties
ALogP:
5.295 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
4
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005125
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Farnesane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.