SCS-C004047

cordyol D

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

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Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Xisha Islands

DOI: 10.1021/np300707x · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.3 Da

Threshold ≤ 500

ALogP

3.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H20O5

Molecular Weight:

304.3420 Da

SMILES:

COc1cc(C)cc(Oc2cc(C)cc(OC)c2OC)c1O

InChIKey:

                        UZUHMKSNCVOWBE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H20O5/c1-10-6-12(19-3)16(18)13(7-10)22-15-9-11(2)8-14(20-4)17(15)21-5/h6-9,18H,1-5H3

Calculated Properties

ALogP:

3.827 lipophilicity

TPSA:

57.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2941 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004047

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 CMNPD: CMNPD23402

Biological Activity Data

No bioactivity data available for this compound.

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