SCS-C001960
penitanzacids acid R
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Decalins with side chains
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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
1.58
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C18H28O5
Molecular Weight:
N/A
SMILES:
C[C@@H]1[C@@H](O)[C@H](O)[C@H]2C[C@@](C)(O)C[C@H](C)[C@@H]2[C@@H]1/C=C/C=C/C(=O)O
InChIKey:
QQERWTNYMYZADK-FMOQOSTFSA-N
InChI:
InChI=1S/C18H28O5/c1-10-8-18(3,23)9-13-15(10)12(6-4-5-7-14(19)20)11(2)16(21)17(13)22/h4-7,10-13,15-17,21-23H,8-9H2,1-3H3,(H,19,20)/b6-4+,7-5+/t10-,11-,12+,13-,15+,16+,17+,18-/m0/s1
Calculated Properties
ALogP:
1.584 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001960
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Decalins with side chains
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antibacterial | MIC | MRSA ATCC25923 | 64.0 μg/mL | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |
| Antibacterial | MIC | M. luteus ML01 | 32.0 μg/mL | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |