SCS-C003458

axiriabiline B

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

Phyllidiella pustulosa (nudibranch)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Phyllidiidae Genus Phyllidiella Species Phyllidiella pustulosa

South China Sea · 20 m

DOI: 10.1021/np0400961 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

231.4 Da

Threshold ≤ 500

ALogP

4.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H25N

Molecular Weight:

231.3830 Da

SMILES:

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

InChIKey:

                        RTVUMYURHDMELK-BPUTZDHNSA-N
                        
                    

InChI:

InChI=1S/C16H25N/c1-12(2)14-7-9-15(4)8-5-6-13(3)16(15,10-14)11-17/h10,12-13H,5-9H2,1-4H3/t13-,15-,16-/m0/s1

Calculated Properties

ALogP:

4.699 lipophilicity

TPSA:

23.79 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-C003458

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: CMNPD29524

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Ecological activity	—	Carassius auratus (goldfish)	50.0 μg/cm2	10.1021/np0400961 Journal of Natural Products

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