SCS-C004418

emerixanthone B

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/md12063190 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.5 Da

Threshold ≤ 500

ALogP

4.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H26O6

Molecular Weight:

422.4770 Da

SMILES:

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

InChIKey:

                        FWZVIXCVUFFFJG-ULYRPOKDSA-N
                        
                    

InChI:

InChI=1S/C25H26O6/c1-11(2)15-10-30-24-13(5)8-18-20(21(24)22(15)28)23(29)19-16(26)7-6-14(25(19)31-18)9-17(27)12(3)4/h6-8,15,17,22,26-28H,1,3,9-10H2,2,4-5H3/t15-,17+,22-/m1/s1

Calculated Properties

ALogP:

4.058 lipophilicity

TPSA:

100.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.3200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004418

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: CMNPD24675

Biological Activity Data

No bioactivity data available for this compound.

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