SCS-C004307

penicitide A

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

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

DOI: 10.3390/md9010059 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.5 Da

Threshold ≤ 500

ALogP

3.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H34O4

Molecular Weight:

314.4660 Da

SMILES:

CC(CCCC[C@H]1C[C@H](O)CC(=O)O1)CC(C)CC[C@@H](C)O

InChIKey:

                        ATWGXAMVMZHCKK-JWRYVHENSA-N
                        
                    

InChI:

InChI=1S/C18H34O4/c1-13(10-14(2)8-9-15(3)19)6-4-5-7-17-11-16(20)12-18(21)22-17/h13-17,19-20H,4-12H2,1-3H3/t13?,14?,15-,16+,17+/m1/s1

Calculated Properties

ALogP:

3.437 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.9444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004307

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20891

Biological Activity Data

No bioactivity data available for this compound.

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