SCS-C006247

steckwaic acid G

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

264.4 Da

Threshold ≤ 500

ALogP

2.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O3

Molecular Weight:

264.3650 Da

SMILES:

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

InChIKey:

                        YQYSGNZQSMXFLL-WCUDCYHTSA-N
                        
                    

InChI:

InChI=1S/C16H24O3/c1-10-3-4-13-8-12(9-17)7-11(2)16(13)14(10)5-6-15(18)19/h3-6,10-14,16-17H,7-9H2,1-2H3,(H,18,19)/b6-5+/t10-,11+,12-,13-,14-,16-/m0/s1

Calculated Properties

ALogP:

2.720 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006247

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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