SCS-C004893

trichodermaketone C

Chemical Structure

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Download: SDF SMILES

Source Information

Trichoderma koningii (NA)

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

South China Sea

DOI: 10.1021/np900642p · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.4 Da

Threshold ≤ 500

ALogP

3.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O3

Molecular Weight:

264.3650 Da

SMILES:

CCCCCC/C=C/[C@@H]1CC2=C(O1)[C@H](O)CCC2=O

InChIKey:

                        CPAQHEJNJNOQTQ-HBCWJJAPSA-N
                        
                    

InChI:

InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-12-11-13-14(17)9-10-15(18)16(13)19-12/h7-8,12,15,18H,2-6,9-11H2,1H3/b8-7+/t12-,15-/m1/s1

Calculated Properties

ALogP:

3.280 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004893

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: CMNPD19846

Biological Activity Data

No bioactivity data available for this compound.

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