SCS-C000652

Sarcomililatol F

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

362.5 Da

Threshold ≤ 500

ALogP

4.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O4

Molecular Weight:

362.5100 Da

SMILES:

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

InChIKey:

                        HTUSOMGMAURBPX-FBADSADMSA-N
                        
                    

InChI:

InChI=1S/C22H34O4/c1-16-7-6-8-17(2)10-12-20-22(5,26-20)14-13-19(11-9-16)21(4,24)15-25-18(3)23/h8-9,11,20,24H,6-7,10,12-15H2,1-5H3/b16-9+,17-8+,19-11+/t20-,21-,22-/m1/s1

Calculated Properties

ALogP:

4.631 lipophilicity

TPSA:

59.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000652

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	inhibition	TNF-alpha	20.0 μM	10.1016/j.ijbiomac.2022.09.210 International Journal of Biological Macromolecules

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