SCS-C006337
12,13-didehydrofurospongin-1
Pathway: Terpenoids
Superclass: Sesterterpenoids
Class: Norsesterterpenoids
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
Carteriospongia foliascens
(Sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Phyllospongia
Species
Phyllospongia foliascens
South China Sea
DOI:
10.1038/s41598-018-28980-z
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
328.5 Da
Threshold ≤ 500
ALogP
5.47
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H28O3
Molecular Weight:
328.4520 Da
SMILES:
C/C(=C\[C@H](O)C/C(C)=C/CCc1ccoc1)CCCc1ccoc1
InChIKey:
YBQMKOGJNNSQNZ-UYJSUOPQSA-N
InChI:
InChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,14-16,21-22H,3-4,6-8,13H2,1-2H3/b17-5+,18-14+/t21-/m1/s1
Calculated Properties
ALogP:
5.472 lipophilicity
TPSA:
46.51 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
10
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006337
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Norsesterterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.