SCS-C007341

penicacid E

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

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Source Information

Penicillium parvum (NA)

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

South China Sea · 2476 m

DOI: 10.1016/s1875-5364(20)60027-9 · Chinese Journal of Natural Medicines

Drug-likeness (Lipinski Ro5)

Molecular Weight

350.4 Da

Threshold ≤ 500

ALogP

1.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H22O7

Molecular Weight:

350.3670 Da

SMILES:

COC(=O)C/C=C(\C)[C@@H](O)Cc1c(O)c2c(c(C)c1OC)COC2=O

InChIKey:

                        DKYSTRLKPKKJDT-NEXMIYJRSA-N
                        
                    

InChI:

InChI=1S/C18H22O7/c1-9(5-6-14(20)23-3)13(19)7-11-16(21)15-12(8-25-18(15)22)10(2)17(11)24-4/h5,13,19,21H,6-8H2,1-4H3/b9-5+/t13-/m0/s1

Calculated Properties

ALogP:

1.792 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007341

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Phthalide derivatives

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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