SCS-C004779

emerixanthone C

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

468.5 Da

Threshold ≤ 500

ALogP

4.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H32O7

Molecular Weight:

468.5460 Da

SMILES:

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

InChIKey:

                        ZYENQXOKBJDPNM-BVZALQNUSA-N
                        
                    

InChI:

InChI=1S/C27H32O7/c1-13(2)16-12-33-25-14(3)10-18-21(22(25)23(16)29)24(30)20-17(28)9-8-15(26(20)34-18)11-19(31-6)27(4,5)32-7/h8-10,16,19,23,28-29H,1,11-12H2,2-7H3/t16-,19+,23-/m1/s1

Calculated Properties

ALogP:

4.561 lipophilicity

TPSA:

98.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004779

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: CMNPD24676

Biological Activity Data

No bioactivity data available for this compound.

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