SCS-C006235

steckwaic acid H

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

2.39

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:

CC1C=CC2C(C(C)CC(C)(O)C2O)C1C=CC=CC(=O)O

InChIKey:

                        LJTHKROYQBEHPF-UHFFFAOYSA-N
                        
                    

InChI:

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

Calculated Properties

ALogP:

2.390 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006235

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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