SCS-C001931

zinniol

Pathway: Polyketides Superclass: Aromatic polyketides Class: Simple aromatic polyketides

Chemical Structure

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Source Information

Eurotium rubrum SH-823 (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Eurotium Species Eurotium rubrum

Xuwen Coral Reef

DOI: 10.3390/md12063669 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.3 Da

Threshold ≤ 500

ALogP

2.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O4

Molecular Weight:

266.3300 Da

SMILES:

COc1c(C)c(OCC=C(C)C)cc(CO)c1CO

InChIKey:

                        DUMQPTRUYCCSEZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3

Calculated Properties

ALogP:

2.333 lipophilicity

TPSA:

58.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001931

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Simple aromatic polyketides

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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