SCS-C003472

axiriabiline C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane sesquiterpenoids

Chemical Structure

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Source Information

Axinyssa variabilis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Axinyssa Species Axinyssa variabilis

Yalong Bay

DOI: 10.1016/j.tet.2017.07.027 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

263.4 Da

Threshold ≤ 500

ALogP

5.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C16H25NS

Molecular Weight:

263.4500 Da

SMILES:

CC(C)C1=C[C@H]2[C@@](C)(CCC[C@]2(C)N=C=S)CC1

InChIKey:

                        OVOFDNNPFCGEGO-JYJNAYRXSA-N
                        
                    

InChI:

InChI=1S/C16H25NS/c1-12(2)13-6-9-15(3)7-5-8-16(4,17-11-18)14(15)10-13/h10,12,14H,5-9H2,1-4H3/t14-,15-,16-/m0/s1

Calculated Properties

ALogP:

5.030 lipophilicity

TPSA:

12.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003472

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29525

Biological Activity Data

No bioactivity data available for this compound.

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