SCS-C003652

hypocnone A

Chemical Structure

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Source Information

Trichoderma koningii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma koningii

Sanya

DOI: 10.1007/s10600-018-2433-9 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

176.6 Da

Threshold ≤ 500

ALogP

-0.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H9ClO3

Molecular Weight:

176.5990 Da

SMILES:

CC(O)C1=CC(=O)[C@@H](Cl)[C@H]1O

InChIKey:

                        SVIWGJLBRISERR-YRSLTGHTSA-N
                        
                    

InChI:

InChI=1S/C7H9ClO3/c1-3(9)4-2-5(10)6(8)7(4)11/h2-3,6-7,9,11H,1H3/t3?,6-,7+/m1/s1

Calculated Properties

ALogP:

-0.155 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003652

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30601

Biological Activity Data

No bioactivity data available for this compound.

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