SCS-C002428

Linardosinene B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

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Source Information

Litophyton nigrum (Soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Litophyton Species Litophyton nigrum

Xisha Islands · -5m

Doctoral dissertation, 2021.

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:

C=C(CO)C1C(=O)CCC2=CCCC(C)C21C

InChIKey:

                        HNWXEUIGDATXGE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-10(9-16)14-13(17)8-7-12-6-4-5-11(2)15(12,14)3/h6,11,14,16H,1,4-5,7-9H2,2-3H3

Calculated Properties

ALogP:

2.877 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-C002428

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eremophilane 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	—	—	Cytotoxic activity	—

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