SCS-C001393

Lemnalinoid C

Pathway: Terpenoids Superclass: Sesquiterpenoids

Chemical Structure

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Source Information

Lemnalia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species NA

Xisha Islands

DOI: 10.1016/j.phytochem.2025.114576 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.3 Da

Threshold ≤ 500

ALogP

2.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O4

Molecular Weight:

266.3370 Da

SMILES:

C/C(C=O)=C\[C@]1(C)[C@@H](C)CC[C@H](O)[C@@]12CCC(=O)O2

InChIKey:

                        MZLJYDWAOZRHPS-XQZKRDIISA-N
                        
                    

InChI:

InChI=1S/C15H22O4/c1-10(9-16)8-14(3)11(2)4-5-12(17)15(14)7-6-13(18)19-15/h8-9,11-12,17H,4-7H2,1-3H3/b10-8+/t11-,12-,14+,15-/m0/s1

Calculated Properties

ALogP:

2.005 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001393

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

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	—	NCI-H446	> 30.0 μM	10.1016/j.phytochem.2025.114576 Phytochemistry

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