SCS-C002540

penicillar A

Pathway: Fatty acids Superclass: Fatty acyls Class: Fatty alcohols

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

182.3 Da

Threshold ≤ 500

ALogP

2.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18O2

Molecular Weight:

182.2630 Da

SMILES:

CCC/C(C=O)=C\C=C\C[C@@H](C)O

InChIKey:

                        VOMLZYDFZMSWGX-FMRBXYKSSA-N
                        
                    

InChI:

InChI=1S/C11H18O2/c1-3-6-11(9-12)8-5-4-7-10(2)13/h4-5,8-10,13H,3,6-7H2,1-2H3/b5-4+,11-8+/t10-/m1/s1

Calculated Properties

ALogP:

2.239 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002540

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty acyls

NPClassifier Class:

Fatty alcohols

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27519

Biological Activity Data

No bioactivity data available for this compound.

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