SCS-C006036

myrothin

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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

Myrothecium sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Myrothecium Species Myrothecium sp.

South China Sea · 2130 m

DOI: 10.3390/md18120597 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

352.4 Da

Threshold ≤ 500

ALogP

1.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H24O7

Molecular Weight:

352.3830 Da

SMILES:

CCCC(=O)O[C@H]1C2=COC(CCCO)=C(OC)C2=CC(=O)[C@@]1(C)O

InChIKey:

                        WNKILKFHLCXSCP-ZWKOTPCHSA-N
                        
                    

InChI:

InChI=1S/C18H24O7/c1-4-6-15(21)25-17-12-10-24-13(7-5-8-19)16(23-3)11(12)9-14(20)18(17,2)22/h9-10,17,19,22H,4-8H2,1-3H3/t17-,18+/m0/s1

Calculated Properties

ALogP:

1.503 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006036

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

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.

Back to Compounds