SCS-C004056

austalide U

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

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

Aspergillus aureolatus (NA)

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

Xisha Islands

DOI: 10.3390/md14070131 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

460.5 Da

Threshold ≤ 500

ALogP

2.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H32O8

Molecular Weight:

460.5230 Da

SMILES:

COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2

InChIKey:

                        ZVTVYIVILDSYIK-FXDCZVHISA-N
                        
                    

InChI:

InChI=1S/C25H32O8/c1-12-14-11-31-21(28)18(14)20(30-6)13-9-15-23(4)8-7-17(27)32-22(2,3)25(23,29)16(26)10-24(15,5)33-19(12)13/h15-16,26,29H,7-11H2,1-6H3/t15-,16-,23-,24+,25-/m1/s1

Calculated Properties

ALogP:

2.601 lipophilicity

TPSA:

111.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004056

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Tetraketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27324

Biological Activity Data

No bioactivity data available for this compound.

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