SCS-C006921
situmulosaol B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Humulane 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 tumulosa
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum tumulosum
South China Sea
DOI:
10.1016/j.phytochem.2024.114110
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.4 Da
Threshold ≤ 500
ALogP
2.81
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O3
Molecular Weight:
252.3540 Da
SMILES:
C/C1=C/CC[C@@](C)(O)C(=O)CC(C)(C)CC(=O)C1
InChIKey:
KQTVFDWFSYQUTD-UJNBGNEJSA-N
InChI:
InChI=1S/C15H24O3/c1-11-6-5-7-15(4,18)13(17)10-14(2,3)9-12(16)8-11/h6,18H,5,7-10H2,1-4H3/b11-6-/t15-/m1/s1
Calculated Properties
ALogP:
2.812 lipophilicity
TPSA:
54.37 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006921
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Humulane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.