SCS-C000650

Sarcomililatol D

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

Xigu Island · -20m

DOI: 10.1016/j.ijbiomac.2022.09.210 · International Journal of Biological Macromolecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.5 Da

Threshold ≤ 500

ALogP

4.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H34O3

Molecular Weight:

334.4900 Da

SMILES:

COC(C)(C)/C1=C/[C@H]2O[C@]2(C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1

InChIKey:

                        MHCZPWKKJRTQEQ-MNDZULKHSA-N
                        
                    

InChI:

InChI=1S/C21H34O3/c1-15-8-7-12-20(4)18(24-20)14-16(19(2,3)22-6)11-13-21(5)17(23-21)10-9-15/h8,14,17-18H,7,9-13H2,1-6H3/b15-8+,16-14+/t17-,18-,20-,21-/m1/s1

Calculated Properties

ALogP:

4.953 lipophilicity

TPSA:

34.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8095 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000650

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	IC50	TNF-alpha	6.1 μM	10.1016/j.ijbiomac.2022.09.210 International Journal of Biological Macromolecules

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