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SCS-C001236

(3S)-3,5-dimethyl-8-methoxy-3,4-dihydro-1H-isochromen-6-ol

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones
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Chemical Structure

Structure of (3S)-3,5-dimethyl-8-methoxy-3,4-dihydro-1H-isochromen-6-ol
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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.
Download: SDF SMILES

Source Information

Penicillium steckii SCSIO 41040 (Penicillium)
Original source name: Penicillium steckii SCSIO41040
Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium steckii
South China Sea
DOI: 10.3390/md21100532  · Marine Drugs
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
208.2 Da
Threshold ≤ 500
ALogP
2.17
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C12H16O3
Molecular Weight:
208.2500 Da
SMILES:
COc1cc(O)c(C)c2c1CO[C@@H](C)C2
InChIKey:
WEOOJHUZRJSUAQ-ZETCQYMHSA-N
InChI:
InChI=1S/C12H16O3/c1-7-4-9-8(2)11(13)5-12(14-3)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3/t7-/m0/s1
Calculated Properties
ALogP:
2.170 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2 (1 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon

Database Information

Compound ID:
SCS-C001236
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas

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
Inactive / negative — — — Structured numeric value is not available in this record; see the primary reference. 10.3390/md21100532 Marine Drugs
Antioxidant IC50 DPPH free radical 8.66 μg/mL 10.1002/cbdv.202402152 Chemistry & Biodiversity
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Structure enlarged