SCS-C002157

cordyol F

Pathway: Polyketides Superclass: Aromatic polyketides | Diphenyl ethers (DPEs) Class: Fungal DPEs | Simple aromatic polyketides

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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.

Download: SDF SMILES

Source Information

Aspergillus sp. XS-2009-0066 (coral-derived fungus)

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

Xisha Islands

2015.

Drug-likeness (Lipinski Ro5)

Molecular Weight

290.0 Da

Threshold ≤ 500

ALogP

3.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H18O5

Molecular Weight:

290.0000 Da

SMILES:

COc1cc(C)cc(Oc2cc(C)cc(OC)c2O)c1O

InChIKey:

                        JSTIPODKXGJMMN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H18O5/c1-9-5-11(19-3)15(17)13(7-9)21-14-8-10(2)6-12(20-4)16(14)18/h5-8,17-18H,1-4H3

Calculated Properties

ALogP:

3.524 lipophilicity

TPSA:

68.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002157

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs Simple aromatic polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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