SCS-C002895

(±)-asperlone B

Pathway: Polyketides Superclass: Naphthalenes Class: Bisnaphthalenes Glycoside

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Hainan Island

DOI: 10.3390/md13010366 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.3 Da

Threshold ≤ 500

ALogP

1.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H12O8

Molecular Weight:

380.3080 Da

SMILES:

O=C1C2=C3C(=CC(=O)c4c(O)cc(O)cc43)OC2(O)Cc2cc(O)cc(O)c21

InChIKey:

                        PQMCIVKFVIEIHQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H12O8/c21-8-1-7-6-20(27)18(19(26)15(7)11(23)3-8)17-10-2-9(22)4-12(24)16(10)13(25)5-14(17)28-20/h1-5,21-24,27H,6H2

Calculated Properties

ALogP:

1.501 lipophilicity

TPSA:

144.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.1000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002895

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Bisnaphthalenes

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26288

Biological Activity Data

No bioactivity data available for this compound.

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