SCS-C004986

trichobotrysin B

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

Chemical Structure

Loading 3D structure...

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

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

415.6 Da

Threshold ≤ 500

ALogP

4.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H37NO4

Molecular Weight:

415.5740 Da

SMILES:

CC1=C[C@@H]2CCC[C@H](C)[C@H]2[C@H](/C(O)=C2\C(=O)[C@@H](C(C)C)N(C)C2=O)[C@H]1[C@]1(C)O[C@H]1C

InChIKey:

                        PEBQSWUQULBCGF-SFOAYJPGSA-N
                        
                    

InChI:

InChI=1S/C25H37NO4/c1-12(2)21-23(28)19(24(29)26(21)7)22(27)18-17-13(3)9-8-10-16(17)11-14(4)20(18)25(6)15(5)30-25/h11-13,15-18,20-21,27H,8-10H2,1-7H3/b22-19-/t13-,15-,16-,17+,18-,20-,21+,25+/m0/s1

Calculated Properties

ALogP:

4.286 lipophilicity

TPSA:

70.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004986

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: CMNPD26218

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds