SCS-C003808

sinulaflexiolide B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane 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 flexibilis (soft coral)

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

Sanya Bay

DOI: 10.1021/np070640g · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.5 Da

Threshold ≤ 500

ALogP

1.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O6

Molecular Weight:

368.4700 Da

SMILES:

C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@@](C)(O)CC[C@@H]2O

InChIKey:

                        JROSFLRPNMYWEE-LLCOKINKSA-N
                        
                    

InChI:

InChI=1S/C20H32O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13-16,21-22,24H,1,5-11H2,2-4H3/t13-,14+,15+,16+,18+,19-,20-/m1/s1

Calculated Properties

ALogP:

1.849 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003808

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 CMNPD: CMNPD18234

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds