SCS-C000596

Litoamentene I

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Litophyton amentaceum (NA)

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

Xisha Islands

DOI: 10.1016/j.phytochem.2024.114113 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.5 Da

Threshold ≤ 500

ALogP

5.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H36O3

Molecular Weight:

348.5000 Da

SMILES:

CC(=O)OC(C)(C)[C@H]1/C=C/[C@](C)(O)CC/C=C(\C)CC/C=C(\C)CC1

InChIKey:

                        NUCTURLUYGHCNZ-AKMWUMEKSA-N
                        
                    

InChI:

InChI=1S/C22H36O3/c1-17-9-7-10-18(2)12-13-20(21(4,5)25-19(3)23)14-16-22(6,24)15-8-11-17/h10-11,14,16,20,24H,7-9,12-13,15H2,1-6H3/b16-14+,17-11+,18-10+/t20-,22-/m1/s1

Calculated Properties

ALogP:

5.498 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000596

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

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	3.99 μM	10.1016/j.phytochem.2024.114113 Phytochemistry
Antitumor	—	K562,ASPC-1,MDA-MB-231,NCI-H446/EP,L-02	> 30.0 μM	10.1016/j.phytochem.2024.114113 Phytochemistry

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