SCS-C002679

ustusorane B

Pathway: Polyketides Superclass: Aromatic polyketides Class: Simple aromatic polyketides

Chemical Structure

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Source Information

Aspergillus ustus (NA)

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

Wenchang

DOI: 10.1021/np900268z · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

228.2 Da

Threshold ≤ 500

ALogP

3.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H12O3

Molecular Weight:

228.2470 Da

SMILES:

CC(C)=C1Oc2c(ccc3c2COC=C3)C1=O

InChIKey:

                        LEOCLSHZOIMTTF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H12O3/c1-8(2)13-12(15)10-4-3-9-5-6-16-7-11(9)14(10)17-13/h3-6H,7H2,1-2H3

Calculated Properties

ALogP:

3.057 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.2143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002679

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Simple aromatic polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18740

Biological Activity Data

No bioactivity data available for this compound.

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