SCS-C006920
situmulosaol A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Asteriscane sesquiterpenoids
Glycoside
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
Sclerophytum tumulosum
(soft coral)
Original source name: Sinularia tumulosa
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
2.37
Threshold ≤ 5
H-Bond Donors
2
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[C@@H]1CC[C@@]2(O)O[C@@]13CC(C)(C)CC3=C[C@]2(C)O
InChIKey:
AUNJGIKBSYUPCN-SDJAHQOYSA-N
InChI:
InChI=1S/C15H24O3/c1-10-5-6-15(17)13(4,16)8-11-7-12(2,3)9-14(10,11)18-15/h8,10,16-17H,5-7,9H2,1-4H3/t10-,13+,14+,15-/m1/s1
Calculated Properties
ALogP:
2.371 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006920
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Asteriscane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.