SCS-C004795

trichodermaketone B

Pathway: Polyketides Superclass: Meroterpenoids Class: Miscellaneous meroterpenoids

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

296.4 Da

Threshold ≤ 500

ALogP

1.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O5

Molecular Weight:

296.3630 Da

SMILES:

CCCCCC[C@H]1O[C@H]2C3=C(O[C@H]2[C@H]1O)[C@H](O)CCC3=O

InChIKey:

                        NZILGJJOROLVAH-VWHJJCLCSA-N
                        
                    

InChI:

InChI=1S/C16H24O5/c1-2-3-4-5-6-11-13(19)16-15(20-11)12-9(17)7-8-10(18)14(12)21-16/h10-11,13,15-16,18-19H,2-8H2,1H3/t10-,11-,13+,15+,16+/m1/s1

Calculated Properties

ALogP:

1.462 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004795

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Miscellaneous meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19845

Biological Activity Data

No bioactivity data available for this compound.

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