SCS-C006237

steckwaic acid J

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

308.4 Da

Threshold ≤ 500

ALogP

2.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H28O4

Molecular Weight:

308.4180 Da

SMILES:

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

InChIKey:

                        AABMRQXJSXXYHE-KTSSDSLGSA-N
                        
                    

InChI:

InChI=1S/C18H28O4/c1-11-7-8-13-10-18(3,22)9-12(2)16(13)14(11)5-4-6-15(19)17(20)21/h4-5,7-8,11-16,19,22H,6,9-10H2,1-3H3,(H,20,21)/b5-4+/t11-,12+,13-,14-,15+,16+,18+/m1/s1

Calculated Properties

ALogP:

2.614 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006237

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.

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