SCS-C001462

LL-D253c

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Parengyodontium album SCSIO 40430 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Parengyodontium Species Parengyodontium album

South China Sea

DOI: 10.1039/d1ob00869b · Organic & Biomolecular Chemistry

Trichobotrys effuse (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Trichobotrys Species Trichobotrys effusa

South China Sea · 1428 m · 10°59.04′ E, 18°0.047′ N

DOI: 10.1002/cbdv.202301512 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.1 Da

Threshold ≤ 500

ALogP

1.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O4

Molecular Weight:

234.0892 Da

SMILES:

COc1cc2c(c3c1C(=O)CC(C)O3)CCO2

InChIKey:

                        BCRRDBKZXSRMHL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H14O4/c1-7-5-9(14)12-11(15-2)6-10-8(3-4-16-10)13(12)17-7/h6-7H,3-5H2,1-2H3

Calculated Properties

ALogP:

1.984 lipophilicity

TPSA:

44.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001462

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

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
Inactive / negative	—	—	inactive	10.1039/d1ob00869b Organic & Biomolecular Chemistry

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