SCS-C005550

butyl xanalterate

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.

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Source Information

Alternaria sp. (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

South China Sea

DOI: 10.3390/md16080280 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

420.4 Da

Threshold ≤ 500

ALogP

3.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H20O7

Molecular Weight:

420.4170 Da

SMILES:

CCCCOC(=O)C1(O)Cc2c3c4c(c(O)ccc4c4ccc(O)c(c24)O1)C(=O)C=C3

InChIKey:

                        VBUZOASXIZYLLV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C24H20O7/c1-2-3-10-30-23(28)24(29)11-15-14-5-8-17(26)21-16(25)7-4-12(19(14)21)13-6-9-18(27)22(31-24)20(13)15/h4-9,25,27,29H,2-3,10-11H2,1H3

Calculated Properties

ALogP:

3.580 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005550

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 CMNPD: CMNPD30252

Biological Activity Data

No bioactivity data available for this compound.

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