SCS-C001131

diaporchromanone C

Chemical Structure

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Source Information

Diaporthe phaseolorum SKS019 (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species Diaporthe phaseolorum

Beibu Gulf

DOI: 10.1039/c7ra03032k · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.3 Da

Threshold ≤ 500

ALogP

1.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H18O7

Molecular Weight:

322.3130 Da

SMILES:

COC(=O)c1cc(OC)c2c(c1)C(=O)C([C@@H](O)CC(C)=O)CO2

InChIKey:

                        XMZBTTVPBVUROG-KIYNQFGBSA-N
                        
                    

InChI:

InChI=1S/C16H18O7/c1-8(17)4-12(18)11-7-23-15-10(14(11)19)5-9(16(20)22-3)6-13(15)21-2/h5-6,11-12,18H,4,7H2,1-3H3/t11?,12-/m0/s1

Calculated Properties

ALogP:

1.013 lipophilicity

TPSA:

99.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001131

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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
Anti-inflammatory	—	NF-κB	osteoclastogenesis inhibitory	10.1039/c7ra03032k RSC Advances

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