SCS-C005466

apo-carotenone

Pathway: Terpenoids Superclass: Apocarotenoids Class: Apocarotenoids(ε-)

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Chaetomorpha basiretrorsa (NA)

Kingdom Viridiplantae Phylum Chlorophyta Class Ulvophyceae Order Cladophorales Family Cladophoraceae Genus Chaetomorpha Species Chaetomorpha basiretrorsa

Guangdong coast

DOI: 10.1039/b603047p · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.4 Da

Threshold ≤ 500

ALogP

3.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O2

Molecular Weight:

274.4040 Da

SMILES:

CC(=O)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C

InChIKey:

                        VFISUJDCZMSIKT-QNPHLTMISA-N
                        
                    

InChI:

InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-11,16-17,20H,12H2,1-5H3/b8-6+,10-9+,13-7+/t16-,17-/m0/s1

Calculated Properties

ALogP:

3.987 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005466

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids(ε-)

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14843

Biological Activity Data

No bioactivity data available for this compound.

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