SCS-C006267

penitalarin A

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

Chemical Structure

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Source Information

Talaromyces sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species NA

South China Sea

DOI: 10.3390/md23080329 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.5 Da

Threshold ≤ 500

ALogP

4.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H34O4

Molecular Weight:

374.5210 Da

SMILES:

CC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@@H]1O[C@@H](C(=O)OC)[C@@H]2O[C@]12C

InChIKey:

                        MZRAWKILROXKNJ-AJJQXUGXSA-N
                        
                    

InChI:

InChI=1S/C23H34O4/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-19-23(5)21(27-23)20(26-19)22(24)25-6/h8-14,16-17,19-21H,7,15H2,1-6H3/b11-8+,12-10+,14-9+,18-13+/t16-,17-,19-,20+,21-,23+/m0/s1

Calculated Properties

ALogP:

4.771 lipophilicity

TPSA:

48.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6087 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006267

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

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antifibrotic / Organ protection	—	AML12 cell oxygen-glucose deprivation/reperfusion (OGD/R) injury model	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md23080329 Marine Drugs

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