SCS-C004491

trichobotrysin C

Pathway: Amino acids and Peptides | Polyketides Superclass: Cyclic polyketides Class: 3-Decalinoyltetramic acids

Chemical Structure

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Source Information

Trichobotrys effusa (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Trichobotrys Species Trichobotrys effusa

South China Sea

DOI: 10.1016/j.tet.2015.10.010 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

431.6 Da

Threshold ≤ 500

ALogP

3.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H37NO5

Molecular Weight:

431.5730 Da

SMILES:

CC(C)[C@@H]1C(=O)/C(=C(/O)[C@H]2[C@H]3[C@@H](CCC[C@@H]3C)[C@H]3O[C@@]3(C)[C@@H]2[C@]2(C)O[C@H]2C)C(=O)N1C

InChIKey:

                        LLPCFBUMDAQYLX-ZKYJUFIISA-N
                        
                    

InChI:

InChI=1S/C25H37NO5/c1-11(2)18-20(28)17(23(29)26(18)7)19(27)16-15-12(3)9-8-10-14(15)22-25(6,31-22)21(16)24(5)13(4)30-24/h11-16,18,21-22,27H,8-10H2,1-7H3/b19-17-/t12-,13-,14+,15+,16+,18+,21-,22+,24+,25-/m0/s1

Calculated Properties

ALogP:

3.498 lipophilicity

TPSA:

82.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004491

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

3-Decalinoyltetramic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26219

Biological Activity Data

No bioactivity data available for this compound.

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