SCS-C007586

myrmekione A

Pathway: Terpenoids

Chemical Structure

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Source Information

Myrmekioderma sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Heteroxyidae Genus Myrmekioderma Species Myrmekioderma sp.

South China Sea · deep-sea

DOI: 10.1002/cbdv.202200455 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

2.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O2

Molecular Weight:

234.3390 Da

SMILES:

CC1=CC(=O)[C@]2(C=C1)[C@@H](C)CC[C@H](O)C2(C)C

InChIKey:

                        ZIRFUCVAURWZHK-HUBLWGQQSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-10-7-8-15(13(17)9-10)11(2)5-6-12(16)14(15,3)4/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12-,15-/m0/s1

Calculated Properties

ALogP:

2.875 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007586

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

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	IC50	A2780 cancer cell lines (CCK-8 method)	> 30.0 μM	10.1002/cbdv.202200455 Chemistry & Biodiversity

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