SCS-C002139
spongiatriol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Spongiane diterpenoids
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
348.4 Da
Threshold ≤ 500
ALogP
1.82
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O5
Molecular Weight:
348.4000 Da
SMILES:
C[C@]12CC(=O)[C@@H](O)[C@](C)(CO)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12
InChIKey:
MCWBEUKGVFWARY-IGOIZDSHSA-N
InChI:
InChI=1S/C20H28O5/c1-18-7-14(23)17(24)19(2,10-21)15(18)5-6-20(11-22)13-9-25-8-12(13)3-4-16(18)20/h8-9,15-17,21-22,24H,3-7,10-11H2,1-2H3/t15-,16-,17-,18+,19-,20-/m1/s1
Calculated Properties
ALogP:
1.821 lipophilicity
TPSA:
90.90 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
4
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002139
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Spongiane diterpenoids
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 |
|---|---|---|---|---|
| Antitumor | — | HL-60 cancer cell line | cytotoxic activity | — |