SCS-C001763

Xyloester A

Pathway: Terpenoids

Chemical Structure

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Source Information

Xylaria sp. 2508 (gorgonian-derived fungus)

Original source name: Xylaria sp. (No. 2508)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Xylaria Species NA

South China Sea

DOI: 10.1021/np070602x · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

386.5 Da

Threshold ≤ 500

ALogP

4.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H30O5

Molecular Weight:

386.5000 Da

SMILES:

C=C(C)C1Cc2cc(COC(=O)C(C)/C(=C\CCCCC)C(=O)O)ccc2O1

InChIKey:

                        ZWJBVZKAYJMZCN-DJKKODMXSA-N
                        
                    

InChI:

InChI=1S/C23H30O5/c1-5-6-7-8-9-19(22(24)25)16(4)23(26)27-14-17-10-11-20-18(12-17)13-21(28-20)15(2)3/h9-12,16,21H,2,5-8,13-14H2,1,3-4H3,(H,24,25)/b19-9+

Calculated Properties

ALogP:

4.837 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4783 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001763

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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