SCS-C006137

tumonoic acid K

Pathway: Amino acids and Peptides | Polyketides Superclass: Linear polyketides | Small peptides Class: Aminoacids | Open-chain polyketides

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Peniophora sp. SCSIO 41203 (NA)

Original source name: Peniophora sp. | Peniophora sp. SCSIO41203

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Russulales Family Peniophoraceae Genus Peniophora Species Peniophora sp.

South China Sea

DOI: 10.3390/md22050218 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

309.4 Da

Threshold ≤ 500

ALogP

2.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H27NO4

Molecular Weight:

309.4060 Da

SMILES:

C/C=C/CCCCC(=O)C(C)C(=O)N1CCC[C@H]1C(=O)OC

InChIKey:

                        DOXJLUOLFLRQHW-FNWUMVNLSA-N
                        
                    

InChI:

InChI=1S/C17H27NO4/c1-4-5-6-7-8-11-15(19)13(2)16(20)18-12-9-10-14(18)17(21)22-3/h4-5,13-14H,6-12H2,1-3H3/b5-4+/t13?,14-/m0/s1

Calculated Properties

ALogP:

2.492 lipophilicity

TPSA:

63.68 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7059 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006137

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Linear polyketides Small peptides

NPClassifier Class:

Aminoacids Open-chain polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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