SCS-C003321

lingshuiperoxide

Pathway: Terpenoids Superclass: Sesquiterpenoids Glycoside

Chemical Structure

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Source Information

Dysidea septosa (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea septosa

Lingshui

DOI: 10.1021/np8002035 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

1.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O5

Molecular Weight:

280.3200 Da

SMILES:

C[C@@H]1[C@H]2C=C[C@](C)(OO2)[C@@]1(C)CCC1=CC(O)OC1=O

InChIKey:

                        JUWDFVVQRRCPAB-HBQFCKQGSA-N
                        
                    

InChI:

InChI=1S/C15H20O5/c1-9-11-5-7-15(3,20-19-11)14(9,2)6-4-10-8-12(16)18-13(10)17/h5,7-9,11-12,16H,4,6H2,1-3H3/t9-,11-,12?,14+,15+/m1/s1

Calculated Properties

ALogP:

1.869 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003321

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18002

Biological Activity Data

No bioactivity data available for this compound.

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