SCS-C007653
penitanzacid H
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Decalins with side chains | Monacolins and Monacolin derivatives
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 SCISO 41228
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium steckii
South China Sea
DOI:
10.1002/cbdv.202402152
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
278.4 Da
Threshold ≤ 500
ALogP
3.25
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H26O3
Molecular Weight:
278.3920 Da
SMILES:
C[C@@H]1C[C@@](C)(O)C[C@@H]2C=C[C@H](C)[C@H](/C=C/CC(=O)O)[C@@H]12
InChIKey:
JOKIBIOIWXORBT-HCOHMDTJSA-N
InChI:
InChI=1S/C17H26O3/c1-11-7-8-13-10-17(3,20)9-12(2)16(13)14(11)5-4-6-15(18)19/h4-5,7-8,11-14,16,20H,6,9-10H2,1-3H3,(H,18,19)/b5-4+/t11-,12+,13-,14-,16-,17+/m0/s1
Calculated Properties
ALogP:
3.253 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7059 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007653
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Decalins with side chains
Monacolins and Monacolin derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.