SCS-C000160

sinudenoid H

Pathway: Terpenoids Superclass: Diterpenoids Class: Norcembrane diterpenoids | Pseudopterane 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 densa (soft coral)

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

Xisha Islands · 111°58'E, 16°50'N

DOI: 10.3390/md22100442 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.4 Da

Threshold ≤ 500

ALogP

2.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H22O7

Molecular Weight:

374.3890 Da

SMILES:

C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)C(=O)C[C@H]2C=C(C(=O)O2)[C@@H](OC)C1

InChIKey:

                        WZDSBZMKPFOTOJ-HSMVNMDESA-N
                        
                    

InChI:

InChI=1S/C20H22O7/c1-10(2)11-5-16(24-3)13-7-12(26-20(13)23)8-15(21)18-9-14(19(22)25-4)17(6-11)27-18/h7,9,11-12,16H,1,5-6,8H2,2-4H3/t11-,12-,16+/m1/s1

Calculated Properties

ALogP:

2.644 lipophilicity

TPSA:

92.04 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000160

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Norcembrane diterpenoids Pseudopterane 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
Non-bioactivity property	inhibition_percent	macrophages in CuSO4-treated transgenic fluorescent zebrafish	56.8 %	10.3390/md22100442 Marine Drugs

Back to Compounds