SCS-C004329

actinofide

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Farnesane sesquiterpenoids

Chemical Structure

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Source Information

Actinocyclus papillatus (NA)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Actinocyclidae Genus Actinocyclus Species Actinocyclus papillatus

Weizhou Island

DOI: 10.1021/acs.jnatprod.6b00941 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

359.5 Da

Threshold ≤ 500

ALogP

4.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H33N3O2

Molecular Weight:

359.5140 Da

SMILES:

CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)NC(=N)NC(=O)C=C(C)C

InChIKey:

                        NFILAEFIWXBRPE-CBXDKUCNSA-N
                        
                    

InChI:

InChI=1S/C21H33N3O2/c1-15(2)9-7-10-17(5)11-8-12-18(6)14-20(26)24-21(22)23-19(25)13-16(3)4/h9,11,13-14H,7-8,10,12H2,1-6H3,(H3,22,23,24,25,26)/b17-11+,18-14+

Calculated Properties

ALogP:

4.539 lipophilicity

TPSA:

82.05 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.4762 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004329

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Farnesane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29801

Biological Activity Data

No bioactivity data available for this compound.

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