SCS-C004770

trichobotrysin F

Pathway: Polyketides Superclass: Cyclic polyketides Class: Decalins with side chains

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

276.4 Da

Threshold ≤ 500

ALogP

4.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H28O2

Molecular Weight:

276.4200 Da

SMILES:

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

InChIKey:

                        FFYQDBBQFAYIDR-KYQAQGQRSA-N
                        
                    

InChI:

InChI=1S/C18H28O2/c1-10-7-6-8-14-9-11(2)17(18(5)13(4)20-18)16(12(3)19)15(10)14/h9-10,13-17H,6-8H2,1-5H3/t10-,13-,14-,15+,16-,17-,18+/m0/s1

Calculated Properties

ALogP:

3.998 lipophilicity

TPSA:

29.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004770

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Decalins with side chains

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26222

Biological Activity Data

No bioactivity data available for this compound.

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