SCS-C001059

(E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid

Chemical Structure

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Source Information

Penicillium chrysogenum (fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium chrysogenum

Weizhou Island · 20°54′N, 109°06′E

DOI: 10.3390/md9010059 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

244.3 Da

Threshold ≤ 500

ALogP

1.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H20O5

Molecular Weight:

244.2870 Da

SMILES:

CC(=O)OC/C(C)=C/CC[C@](C)(O)CC(=O)O

InChIKey:

                        JOYLASSUVMVSGN-LHXVZLOVSA-N
                        
                    

InChI:

InChI=1S/C12H20O5/c1-9(8-17-10(2)13)5-4-6-12(3,16)7-11(14)15/h5,16H,4,6-8H2,1-3H3,(H,14,15)/b9-5+/t12-/m0/s1

Calculated Properties

ALogP:

1.502 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001059

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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