SCS-C006039

terreinol

Pathway: Polyketides

Chemical Structure

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Source Information

Myrothecium sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Myrothecium Species Myrothecium sp.

South China Sea · 2130 m

DOI: 10.3390/md18120597 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.2 Da

Threshold ≤ 500

ALogP

1.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O5

Molecular Weight:

250.2500 Da

SMILES:

Cc1c(O)cc2c(c1O)COC1(CCCO1)C2=O

InChIKey:

                        MSIKUCWYBHJVCH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H14O5/c1-7-10(14)5-8-9(11(7)15)6-18-13(12(8)16)3-2-4-17-13/h5,14-15H,2-4,6H2,1H3

Calculated Properties

ALogP:

1.626 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006039

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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