SCS-C006251

steckwaic acid F

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

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

278.3 Da

Threshold ≤ 500

ALogP

2.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H22O4

Molecular Weight:

278.3480 Da

SMILES:

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

InChIKey:

                        XHRZKQDLLZZNMG-JCUNDKJESA-N
                        
                    

InChI:

InChI=1S/C16H22O4/c1-9-3-4-11-8-12(16(19)20)7-10(2)15(11)13(9)5-6-14(17)18/h3-6,9-13,15H,7-8H2,1-2H3,(H,17,18)(H,19,20)/b6-5+/t9-,10+,11-,12-,13-,15-/m0/s1

Calculated Properties

ALogP:

2.812 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006251

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

No bioactivity data available for this compound.

Back to Compounds