SCS-C003760

sinulariol L

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia rigida (NA)

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

Sanya Bay

DOI: 10.1016/j.tet.2011.06.029 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

338.5 Da

Threshold ≤ 500

ALogP

3.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O4

Molecular Weight:

338.4880 Da

SMILES:

CC(C)/C1=C/[C@H](O)[C@](C)(O)CC/C=C(\CO)CC[C@@H]2O[C@@]2(C)CC1

InChIKey:

                        CTMXVBYCUXIQDP-OOPIJYLLSA-N
                        
                    

InChI:

InChI=1S/C20H34O4/c1-14(2)16-9-11-20(4)18(24-20)8-7-15(13-21)6-5-10-19(3,23)17(22)12-16/h6,12,14,17-18,21-23H,5,7-11,13H2,1-4H3/b15-6-,16-12+/t17-,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

3.111 lipophilicity

TPSA:

73.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003760

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: CMNPD21526

Biological Activity Data

No bioactivity data available for this compound.

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