SCS-C008364

steckwaic acid K

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

Chemical Structure

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Source Information

Penicillium steckii SCSIO 41040 (Penicillium)

Original source name: Penicillium steckii SCSIO 41040 | Penicillium steckii

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

South China Sea

DOI: 10.1021/acs.jnatprod.2c00865 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

342.4 Da

Threshold ≤ 500

ALogP

-0.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (HBD) — borderline drug-like

Chemical Properties

Molecular Formula:

C17H26O7

Molecular Weight:

342.3880 Da

SMILES:

CC1CC(C)(O)CC2C(O)C(O)C(O)C(O)(/C=C/C=C/C(=O)O)C12

InChIKey:

                        YXILKXBMCBYHIS-GGWOSOGESA-N
                        
                    

InChI:

InChI=1S/C17H26O7/c1-9-7-16(2,23)8-10-12(9)17(24,6-4-3-5-11(18)19)15(22)14(21)13(10)20/h3-6,9-10,12-15,20-24H,7-8H2,1-2H3,(H,18,19)/b5-3+,6-4+

Calculated Properties

ALogP:

-0.576 lipophilicity

TPSA:

138.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7059 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008364

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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