SCS-C002544

penicillar E

Pathway: Polyketides Superclass: Miscellaneous polyketides Class: Miscellaneous polyketides

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

Haikou Bay

DOI: 10.1016/j.phytol.2016.07.014 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

198.3 Da

Threshold ≤ 500

ALogP

1.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18O3

Molecular Weight:

198.2620 Da

SMILES:

C=C/C=C/[C@H]1OC[C@](O)(CCC)[C@@H]1O

InChIKey:

                        LGVYGWVIDSBECZ-QDTFPYKTSA-N
                        
                    

InChI:

InChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3/b6-5+/t9-,10-,11-/m1/s1

Calculated Properties

ALogP:

1.020 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002544

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Miscellaneous polyketides

NPClassifier Class:

Miscellaneous polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27523

Biological Activity Data

No bioactivity data available for this compound.

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