SCS-C007827

sanyagunin E

Pathway: Terpenoids

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.

Download: SDF SMILES

Source Information

Hexabranchus sanguineus (NA)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Hexabranchidae Genus Hexabranchus Species Hexabranchus sanguineus

South China Sea

DOI: 10.1002/chem.202203858 · Chemistry – A European Journal

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.4 Da

Threshold ≤ 500

ALogP

3.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H22O2S

Molecular Weight:

278.4170 Da

SMILES:

C[S+]([O-])CC1=C[C@H]2Cc3occc3C(C)(C)[C@@H]2CC1

InChIKey:

                        QKTBQLOHVMVMBO-PMJNVIACSA-N
                        
                    

InChI:

InChI=1S/C16H22O2S/c1-16(2)13-5-4-11(10-19(3)17)8-12(13)9-15-14(16)6-7-18-15/h6-8,12-13H,4-5,9-10H2,1-3H3/t12-,13+,19?/m0/s1

Calculated Properties

ALogP:

3.444 lipophilicity

TPSA:

30.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007827

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds