SCS-C008051

3-isocyano-theonellin

Pathway: Terpenoids

Chemical Structure

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Source Information

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

4.87

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:

C/C(=C\C=C\C(C)C)[C@H]1CC[C@](C)(C#N)CC1

InChIKey:

                        CJKGYZTWQDYRJY-QACOOCLTSA-N
                        
                    

InChI:

InChI=1S/C16H25N/c1-13(2)6-5-7-14(3)15-8-10-16(4,12-17)11-9-15/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+/t15-,16-

Calculated Properties

ALogP:

4.865 lipophilicity

TPSA:

23.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008051

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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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