SCS-C005064
gyrosanol C
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane 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 gyrosa
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia gyrosa
Dongsha Atoll
DOI:
10.1021/np100185a
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
5.73
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32O
Molecular Weight:
288.4750 Da
SMILES:
C=C(CCC=C(C)C)[C@@H]1CC/C(C)=C/CCC(=C)[C@@H](O)C1
InChIKey:
ZQWAPPQJKIEPOV-GRSWLUKJSA-N
InChI:
InChI=1S/C20H32O/c1-15(2)8-6-10-17(4)19-13-12-16(3)9-7-11-18(5)20(21)14-19/h8-9,19-21H,4-7,10-14H2,1-3H3/b16-9+/t19-,20+/m1/s1
Calculated Properties
ALogP:
5.733 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005064
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.