SCS-C006236

steckwaic acid I

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

306.4 Da

Threshold ≤ 500

ALogP

2.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O4

Molecular Weight:

306.4020 Da

SMILES:

C[C@@H]1C[C@H]2[C@@H]([C@@H](/C=C/C=C/C(=O)O)[C@@H](C)C(=O)[C@H]2O)[C@H](C)C1

InChIKey:

                        GALLVWJTGWBZOJ-MADQCAEASA-N
                        
                    

InChI:

InChI=1S/C18H26O4/c1-10-8-11(2)16-13(6-4-5-7-15(19)20)12(3)17(21)18(22)14(16)9-10/h4-7,10-14,16,18,22H,8-9H2,1-3H3,(H,19,20)/b6-4+,7-5+/t10-,11+,12+,13-,14-,16+,18-/m0/s1

Calculated Properties

ALogP:

2.678 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006236

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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