SCS-C002891

cooliatin

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

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.

Download: SDF SMILES

Source Information

Coolia monotis (NA)

Kingdom NA Phylum Alveolata Class Dinophyceae Order Peridiniales Family Ostreopsidaceae Genus Coolia Species Coolia monotis

Hainan Island

DOI: 10.1248/cpb.57.888 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

282.3 Da

Threshold ≤ 500

ALogP

1.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O5

Molecular Weight:

282.3360 Da

SMILES:

CC(=O)OC1CC(=O)C(=O)/C(C)=C/C(C)(C)C(C)(O)C1

InChIKey:

                        NJNSCSVIBSMPIF-VQHVLOKHSA-N
                        
                    

InChI:

InChI=1S/C15H22O5/c1-9-7-14(3,4)15(5,19)8-11(20-10(2)16)6-12(17)13(9)18/h7,11,19H,6,8H2,1-5H3/b9-7+

Calculated Properties

ALogP:

1.574 lipophilicity

TPSA:

80.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002891

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids (β-)

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18890

Biological Activity Data

No bioactivity data available for this compound.

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