SCS-C008357

steckwaic acid E

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

302.4 Da

Threshold ≤ 500

ALogP

2.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H22O4

Molecular Weight:

302.3700 Da

SMILES:

C[C@@H]1C[C@H](CO)Cc2ccc(CO)c(/C=C/C=C/C(=O)O)c21

InChIKey:

                        PKOPQGJSHKIZOW-IBKTUZGCSA-N
                        
                    

InChI:

InChI=1S/C18H22O4/c1-12-8-13(10-19)9-14-6-7-15(11-20)16(18(12)14)4-2-3-5-17(21)22/h2-7,12-13,19-20H,8-11H2,1H3,(H,21,22)/b4-2+,5-3+/t12-,13+/m1/s1

Calculated Properties

ALogP:

2.491 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008357

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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