SCS-C006895

scabrolide F

Pathway: Terpenoids Superclass: Diterpenoids Class: Norcembrane diterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sinularia scabra (soft coral)

Original source name: S. scabra Tixier-Durivault, 1970 (Alcyoniidae)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia scabra

South China Sea · 11 m · 111°12′47.6244″N, 15°47′23.2764″E

DOI: 10.1016/j.phytochem.2023.113616 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.4 Da

Threshold ≤ 500

ALogP

2.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O5

Molecular Weight:

332.3960 Da

SMILES:

C=C(C)[C@H]1CCC2=C[C@@H](CC3(C)CC(=O)C(CC(=O)C1)O3)OC2=O

InChIKey:

                        FDEJGIMXMYCYBJ-NVXDOSNESA-N
                        
                    

InChI:

InChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3/t12-,15-,17?,19?/m0/s1

Calculated Properties

ALogP:

2.680 lipophilicity

TPSA:

69.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006895

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Norcembrane 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
Bone metabolism / Osteoclast	inhibitory ratio	RANKL-induced osteoclastogenesis	> 90.0 %	10.1016/j.phytochem.2023.113616 Phytochemistry

Back to Compounds