SCS-C003788

sinulaflexiolide C

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

426.5 Da

Threshold ≤ 500

ALogP

1.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O8

Molecular Weight:

426.5060 Da

SMILES:

C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@](C)(O)CC[C@@H](OC(C)=O)[C@@](C)(O)CCC2=O

InChIKey:

                        XNUSUQRFMUYLKV-QAEYUFMLSA-N
                        
                    

InChI:

InChI=1S/C22H34O8/c1-13-15-6-11-22(5,30-19(13)26)16(24)7-9-21(4,28)18(29-14(2)23)8-10-20(3,27)17(25)12-15/h15,17-18,25,27-28H,1,6-12H2,2-5H3/t15-,17+,18-,20+,21+,22-/m1/s1

Calculated Properties

ALogP:

1.582 lipophilicity

TPSA:

130.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003788

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: CMNPD18235

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds