SCS-C001961

steckwaic acids H

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

Chemical Structure

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Source Information

Penicillium steckii SCSIO 41228 (Penicillium)

Original source name: Penicillium steckii SCSIO41228

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

Guangxi coast

DOI: 10.27806/d.cnki.gglyx.2025.000269 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C18H24O4

Molecular Weight:

N/A

SMILES:

CC1=C(/C=C/C=C/C(=O)O)[C@@H]2[C@@H](CC1=O)C[C@@H](CO)C[C@H]2C

InChIKey:

                        ZKEKRQSBACBIIK-KGVXRGJYSA-N
                        
                    

InChI:

InChI=1S/C18H24O4/c1-11-7-13(10-19)8-14-9-16(20)12(2)15(18(11)14)5-3-4-6-17(21)22/h3-6,11,13-14,18-19H,7-10H2,1-2H3,(H,21,22)/b5-3+,6-4+/t11-,13+,14-,18+/m1/s1

Calculated Properties

ALogP:

2.744 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001961

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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