SCS-C003814
capillosanane I
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
Sinularia capillosa
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia capillosa
Sanya Bay
DOI:
10.1021/np400480p
· Journal of Natural Products
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-QZKOUSHUSA-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-C003814
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.