SCS-C004619

trichobotrysin D

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

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

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

399.6 Da

Threshold ≤ 500

ALogP

5.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H37NO3

Molecular Weight:

399.5750 Da

SMILES:

C/C=C(\C)[C@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@H]2[C@@H]1/C(O)=C1\C(=O)[C@@H](C(C)C)N(C)C1=O

InChIKey:

                        CFYZWMOGIXBXRL-NKFVHPGGSA-N
                        
                    

InChI:

InChI=1S/C25H37NO3/c1-8-14(4)18-16(6)12-17-11-9-10-15(5)19(17)20(18)23(27)21-24(28)22(13(2)3)26(7)25(21)29/h8,12-13,15,17-20,22,27H,9-11H2,1-7H3/b14-8+,23-21-/t15-,17-,18-,19+,20+,22+/m0/s1

Calculated Properties

ALogP:

5.075 lipophilicity

TPSA:

57.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004619

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: CMNPD26220

Biological Activity Data

No bioactivity data available for this compound.

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