SCS-C007303

plakordiol A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids

Chemical Structure

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Source Information

Plakortis simplex (NA)

Kingdom Metazoa Phylum Porifera Class Homoscleromorpha Order Homosclerophorida Family Plakinidae Genus Plakortis Species Plakortis simplex

South China Sea

DOI: 10.1016/s1875-5364(21)60062-6 · Chinese Journal of Natural Medicines

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

2.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O3

Molecular Weight:

250.3380 Da

SMILES:

Cc1ccc([C@H](C)[C@@H](O)/C=C\C(C)(C)O)c(O)c1

InChIKey:

                        UXUIKIHLYKFUQE-BYOMZUQQSA-N
                        
                    

InChI:

InChI=1S/C15H22O3/c1-10-5-6-12(14(17)9-10)11(2)13(16)7-8-15(3,4)18/h5-9,11,13,16-18H,1-4H3/b8-7-/t11-,13-/m0/s1

Calculated Properties

ALogP:

2.492 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007303

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

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
Antitumor	inhibition	HepG2 cells; A375 cells	Compounds 1-6 were tested for their cytotoxic activities against HepG2 and A375 cells by CCK-8 assay, but no activity against the two cell lines were found.	10.1016/s1875-5364(21)60062-6 Chinese Journal of Natural Medicines
Antibacterial	inhibition	methicillin sensitive Staphylococcus aureus ATCC 25923; methicillin resistant Staphylococcus aureus ATCC 43300	None of them showed inhibitory activity against the five bacterial strains	10.1016/s1875-5364(21)60062-6 Chinese Journal of Natural Medicines

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