SCS-C003347

(2R,3R)-2-(4-isocyano-4-methylcyclohexyl)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxirane

Pathway: Terpenoids

Chemical Structure

Structure of (2R,3R)-2-(4-isocyano-4-methylcyclohexyl)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxirane

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Source Information

Axinyssa sp. (NA)

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

Lingshui

DOI: 10.1002/hlca.200900261 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

247.4 Da

Threshold ≤ 500

ALogP

4.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H25NO

Molecular Weight:

247.3820 Da

SMILES:

[C-]#[N+][C@]1(C)CC[C@@H]([C@@]2(C)O[C@@H]2/C=C/C(C)C)CC1

InChIKey:

                        HDZBXXIMQGEOMR-OKFNRENYSA-N
                        
                    

InChI:

InChI=1S/C16H25NO/c1-12(2)6-7-14-16(4,18-14)13-8-10-15(3,17-5)11-9-13/h6-7,12-14H,8-11H2,1-4H3/b7-6+/t13-,14-,15-,16-/m1/s1

Calculated Properties

ALogP:

4.224 lipophilicity

TPSA:

16.89 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-C003347

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 CMNPD: CMNPD20259

Biological Activity Data

No bioactivity data available for this compound.

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