SCS-C008426

alismoxide

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

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Source Information

Muriceides collaris (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Muriceides Species Muriceides collaris

South China Sea

DOI: 10.16438/j.0513-4870.2015.09.006

Drug-likeness (Lipinski Ro5)

Molecular Weight

238.4 Da

Threshold ≤ 500

ALogP

2.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O2

Molecular Weight:

238.3710 Da

SMILES:

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

InChIKey:

                        IWQURBSTAIRNAE-BARDWOONSA-N
                        
                    

InChI:

InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1

Calculated Properties

ALogP:

2.891 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008426

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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