SCS-C006243

13R-tanzawaic acid S

Pathway: Polyketides Superclass: Cyclic polyketides Class: Decalins with side chains

Chemical Structure

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Source Information

Penicillium steckii (Penicillium)

Original source name: Penicillium steckii | Penicillium stecki

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

South China Sea

DOI: 10.3390/md24050147 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.4 Da

Threshold ≤ 500

ALogP

3.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H28O4

Molecular Weight:

320.4290 Da

SMILES:

CO[C@@H]1C=C(C)[C@@H](/C=C/C=C/C(=O)O)[C@H]2[C@@H]1C[C@@H](CO)C[C@H]2C

InChIKey:

                        MOMGJYZDUGOHCM-DKEXHCDQSA-N
                        
                    

InChI:

InChI=1S/C19H28O4/c1-12-9-17(23-3)16-10-14(11-20)8-13(2)19(16)15(12)6-4-5-7-18(21)22/h4-7,9,13-17,19-20H,8,10-11H2,1-3H3,(H,21,22)/b6-4+,7-5+/t13-,14+,15-,16-,17-,19+/m1/s1

Calculated Properties

ALogP:

3.045 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006243

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Decalins with side chains

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
Antitumor	cell viability	Caco-2 cells	> 90.0 %	10.3390/md24050147 Marine Drugs

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