SCS-C004471

emerixanthone D

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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Source Information

Emericella sp. (NA)

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

South China Sea

DOI: 10.3390/md1206319 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

482.5 Da

Threshold ≤ 500

ALogP

3.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H30O8

Molecular Weight:

482.5290 Da

SMILES:

C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](OC(C)=O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O

InChIKey:

                        MVIYDMFZAYXAHI-BVZALQNUSA-N
                        
                    

InChI:

InChI=1S/C27H30O8/c1-12(2)16-11-33-25-13(3)9-18-21(22(25)23(16)30)24(31)20-17(29)8-7-15(26(20)35-18)10-19(27(5,6)32)34-14(4)28/h7-9,16,19,23,29-30,32H,1,10-11H2,2-6H3/t16-,19+,23-/m1/s1

Calculated Properties

ALogP:

3.823 lipophilicity

TPSA:

126.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.4074 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004471

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24677

Biological Activity Data

No bioactivity data available for this compound.

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