SCS-C002331

Ketal glycoside

Pathway: Terpenoids Glycoside

Chemical Structure

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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

coral (coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order NA Family NA Genus NA Species NA

South China Sea · -8m

DOI: 10.13400/j.cnki.cjmd.1994.01.007 · Chinese Journal of Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

438.6 Da

Threshold ≤ 500

ALogP

2.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H42O6

Molecular Weight:

438.6050 Da

SMILES:

CC1=CCCC(C)(CCC2C3CC(OC4C(O)OC(CO)C(O)C4O)CCC23C)C1C

InChIKey:

                        UJJNTSMABTXGFD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C25H42O6/c1-14-6-5-9-24(3,15(14)2)10-8-17-18-12-16(7-11-25(17,18)4)30-22-21(28)20(27)19(13-26)31-23(22)29/h6,15-23,26-29H,5,7-13H2,1-4H3

Calculated Properties

ALogP:

2.770 lipophilicity

TPSA:

99.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002331

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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
Cardiovascular / Hemostasis	inhibition_percent	blood vessels	2.0 %	10.13400/j.cnki.cjmd.1994.01.007 Chinese Journal of Marine Drugs

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