SCS-C004490

varioxiranol I

Pathway: Polyketides

Chemical Structure

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Source Information

Aspergillus stellatus (NA)

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

South China Sea

DOI: 10.1080/10286020.2015.1119127 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.5 Da

Threshold ≤ 500

ALogP

4.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H28O6

Molecular Weight:

424.4930 Da

SMILES:

CC(C)=CCOc1c(C)cc(O)c2c1[C@@H](O)c1c(O)ccc(CC=C(C)C)c1OC2=O

InChIKey:

                        BQQHWQSIRBABAE-QFIPXVFZSA-N
                        
                    

InChI:

InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-17(26)20-22(28)21-19(25(29)31-24(16)20)18(27)12-15(5)23(21)30-11-10-14(3)4/h6,8-10,12,22,26-28H,7,11H2,1-5H3/t22-/m0/s1

Calculated Properties

ALogP:

4.874 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004490

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26015

Biological Activity Data

No bioactivity data available for this compound.

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