SCS-C001383

Poloncosidin E

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Source Information

Penicillium polonicum CS-252 (NA)

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

South China Sea · -1183m

DOI: 10.3390/ijms23105567 · International Journal of Molecular Sciences

Drug-likeness (Lipinski Ro5)

Molecular Weight

384.5 Da

Threshold ≤ 500

ALogP

5.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H32O4

Molecular Weight:

384.5160 Da

SMILES:

COc1c(C)c(/C(C)=C\C(C)=C\C(C)=C\[C@@]2(C)C=C(C)[C@@H](C)O2)oc(=O)c1C

InChIKey:

                        HRMOECIPYITYSJ-KXQDGWARSA-N
                        
                    

InChI:

InChI=1S/C24H32O4/c1-14(10-15(2)12-24(8)13-17(4)20(7)28-24)11-16(3)21-18(5)22(26-9)19(6)23(25)27-21/h10-13,20H,1-9H3/b14-10+,15-12+,16-11-/t20-,24+/m1/s1

Calculated Properties

ALogP:

5.685 lipophilicity

TPSA:

48.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4583 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001383

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone 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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