SCS-C007027

grasshopper ketone

Pathway: Terpenoids Superclass: Apocarotenoids Class: Apocarotenoids (β-) | Megastigmanes

Chemical Structure

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Source Information

Rumphella sp. (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Isididae Genus Rumphella Species Rumphella sp.

South China Sea · -15 m

DOI: 10.1016/j.steroids.2019.108558 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.3 Da

Threshold ≤ 500

ALogP

1.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H20O3

Molecular Weight:

224.3000 Da

SMILES:

CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O

InChIKey:

                        QMXLZUOHZGYGDY-JBGXHEPSSA-N
                        
                    

InChI:

InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6?,10-,13+/m0/s1

Calculated Properties

ALogP:

1.589 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6923 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007027

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids (β-) Megastigmanes

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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