SCS-C004515

varioxiranol L

Pathway: Polyketides Superclass: Linear polyketides Class: Linear polyenes

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

404.5 Da

Threshold ≤ 500

ALogP

2.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H28O7

Molecular Weight:

404.4590 Da

SMILES:

CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3cc(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O

InChIKey:

                        HITOGNCAEBBQJD-FKSBFQSISA-N
                        
                    

InChI:

InChI=1S/C22H28O7/c1-5-17-22(3,25)21(2)19(24)16(28-20(21)29-17)11-9-7-6-8-10-14-12-15(26-4)13-18(23)27-14/h6-13,16-17,19-20,24-25H,5H2,1-4H3/b7-6+,10-8+,11-9+/t16-,17-,19+,20+,21+,22+/m1/s1

Calculated Properties

ALogP:

2.426 lipophilicity

TPSA:

98.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004515

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Linear polyenes

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26018

Biological Activity Data

No bioactivity data available for this compound.

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