SCS-C002361
ent-4(15)-eudesmene1β,6α-diol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eudesmane 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 sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Ximao Island
· -20m
Master's thesis, 2025.
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.4 Da
Threshold ≤ 500
ALogP
4.02
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H28O
Molecular Weight:
236.3990 Da
SMILES:
C=C1CC[C@H](C)[C@@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12
InChIKey:
RYFXKCQKGXAXJN-ZVDSWSACSA-N
InChI:
InChI=1S/C16H28O/c1-10(2)13-8-9-16(5)12(4)7-6-11(3)14(16)15(13)17/h10,12-15,17H,3,6-9H2,1-2,4-5H3/t12-,13+,14-,15+,16+/m0/s1
Calculated Properties
ALogP:
4.022 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002361
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eudesmane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.