SCS-C004478

penicitrinol H

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Source Information

Penicillium citrinum (NA)

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

South China Sea

DOI: 10.1080/14786419.2013.843177 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.3 Da

Threshold ≤ 500

ALogP

1.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O5

Molecular Weight:

278.3040 Da

SMILES:

CC(=O)CC1(O)C(=O)C2=CO[C@H](C)[C@@H](C)C2=C(C)C1=O

InChIKey:

                        ZAMIESVSOVVQRX-GMZWUDIPSA-N
                        
                    

InChI:

InChI=1S/C15H18O5/c1-7(16)5-15(19)13(17)9(3)12-8(2)10(4)20-6-11(12)14(15)18/h6,8,10,19H,5H2,1-4H3/t8-,10-,15?/m1/s1

Calculated Properties

ALogP:

1.104 lipophilicity

TPSA:

80.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004478

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24731

Biological Activity Data

No bioactivity data available for this compound.

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