SCS-C008377

(1R,13S)-1,3,13-trimethyl-5-azatricyclo[7.4.0.0^{2,6}]trideca-2,6,9-trien-4-one

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

$Structure of (1R,13S)-1,3,13-trimethyl-5-azatricyclo[7.4.0.0^{2,6}]trideca-2,6,9-trien-4-one$

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Download: SDF SMILES

Source Information

Lemnalia flava (soft coral)

Original source name: Lemnalia flava | L. flava

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species Lemnalia flava

South China Sea · -15 m

DOI: 10.1021/acs.joc.8b02912 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

229.3 Da

Threshold ≤ 500

ALogP

3.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H19NO

Molecular Weight:

229.3230 Da

SMILES:

CC1=C2C(=CCC3=CCC[C@H](C)[C@]32C)NC1=O

InChIKey:

                        QJFMIKWRKMTTSL-BJOHPYRUSA-N
                        
                    

InChI:

InChI=1S/C15H19NO/c1-9-5-4-6-11-7-8-12-13(15(9,11)3)10(2)14(17)16-12/h6,8-9H,4-5,7H2,1-3H3,(H,16,17)/t9-,15+/m0/s1

Calculated Properties

ALogP:

3.083 lipophilicity

TPSA:

29.10 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008377

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eremophilane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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