SCS-C002142
untenospongin B
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
Spongia officinalis
(Spongia officinalis var. ceylonica)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Spongiidae
Genus
Spongia
Species
Spongia officinalis
Weizhou Island
Master's thesis, 2018.
Drug-likeness (Lipinski Ro5)
Molecular Weight
326.0 Da
Threshold ≤ 500
ALogP
5.55
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H26O3
Molecular Weight:
326.0000 Da
SMILES:
C/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)C/C=C/c1ccoc1
InChIKey:
SIXUXMXDQFOIKA-DXHCCZSWSA-N
InChI:
InChI=1S/C21H26O3/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/h3,6-7,9-13,15-16,21-22H,4-5,8,14H2,1-2H3/b7-3+,17-13+,18-6+/t21-/m1/s1
Calculated Properties
ALogP:
5.552 lipophilicity
TPSA:
46.51 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
9
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002142
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Norsesterterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antibacterial | — | — | antibacterial and antifungal activity | — |
| Antifungal | — | — | antibacterial and antifungal activity | — |