SCS-C002681

ustusorane D

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

276.3 Da

Threshold ≤ 500

ALogP

2.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O4

Molecular Weight:

276.3320 Da

SMILES:

CO[C@H]1O[C@@H](C)Cc2ccc3c(c21)OC(C(C)C)C3=O

InChIKey:

                        OOXIYCFKVAWYJC-JDGCLVQWSA-N
                        
                    

InChI:

InChI=1S/C16H20O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,8-9,14,16H,7H2,1-4H3/t9-,14?,16-/m0/s1

Calculated Properties

ALogP:

2.893 lipophilicity

TPSA:

44.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002681

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: CMNPD18742

Biological Activity Data

No bioactivity data available for this compound.

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