SCS-C007625

sarcomililatol H

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton mililatensis (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton mililatensis

South China Sea · -20 m

DOI: 10.1002/cbdv.202300267 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.5 Da

Threshold ≤ 500

ALogP

3.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H36O5

Molecular Weight:

380.5250 Da

SMILES:

CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/[C@H]2O[C@@]1(C)CC[C@]2(O)C(C)(C)O

InChIKey:

                        ZYJWQOLHSCKCIO-MPLBQSFMSA-N
                        
                    

InChI:

InChI=1S/C22H36O5/c1-15-8-7-9-16(2)14-19-22(25,20(4,5)24)13-12-21(6,27-19)18(11-10-15)26-17(3)23/h8,14,18-19,24-25H,7,9-13H2,1-6H3/b15-8+,16-14+/t18-,19+,21-,22+/m0/s1

Calculated Properties

ALogP:

3.824 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007625

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
Anti-inflammatory	—	LPS-induced TNF-α protein release	none of them displayed obvious anti-inflammatory activity against lipopolysaccharide (LPS)-induced tumor necrosis factor (TNF)-α protein release in RAW264.7 macrophages at a concentration of 20 μmol/L.	10.1002/cbdv.202300267 Chemistry & Biodiversity
Antitumor	—	anti-proliferation	all of them were judged inactive against anti-proliferation of A-549, HT-29, SNU-398, and Capan-1 cell lines at a concentration of 10 μmol/L.	10.1002/cbdv.202300267 Chemistry & Biodiversity
Other specified activity	binding energy	SARS-CoV-2 main protease (Mpro)	-7.63 kcal/mol	10.1002/cbdv.202300267 Chemistry & Biodiversity

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