SCS-C003373

sinulolide B

Pathway: Terpenoids

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 sp. (soft coral)

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

Dongluo Island

DOI: 10.3390/md12105316 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

366.5 Da

Threshold ≤ 500

ALogP

2.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O6

Molecular Weight:

366.4540 Da

SMILES:

COC(=O)C(C)CCC[C@@]1(C)CC[C@@]2(O1)C(=O)C(C)=C(C)[C@]2(O)C(C)=O

InChIKey:

                        LJFZOPZOHLVRSE-LECFNMTOSA-N
                        
                    

InChI:

InChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-9-18(5)10-11-19(26-18)16(22)13(2)14(3)20(19,24)15(4)21/h12,24H,7-11H2,1-6H3/t12?,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

2.513 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003373

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25371

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds