SCS-C001582

Demethylcitreoviranol

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Penicillium sp. KMM 4672 (soft coral-derived fungus)

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

Van Phong Bay

DOI: 10.3390/md18120608 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

1.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O6

Molecular Weight:

280.2760 Da

SMILES:

C[C@H]1C[C@@H](O)C[C@@]2(Cc3cc(O)cc(O)c3C(=O)O2)O1

InChIKey:

                        LRCXFPBAEPRIJZ-WLGBHJCYSA-N
                        
                    

InChI:

InChI=1S/C14H16O6/c1-7-2-10(16)6-14(19-7)5-8-3-9(15)4-11(17)12(8)13(18)20-14/h3-4,7,10,15-17H,2,5-6H2,1H3/t7-,10+,14-/m0/s1

Calculated Properties

ALogP:

1.067 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001582

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

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
Neuroprotective / Neuromodulatory	—	Neuro-2a cells (PQ/rotenone-induced)	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md18120608 Marine Drugs

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