SCS-C008098

dihydrovermistatin

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

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

Penicillium sp. (associated with sponge Callyspongia sp.) XWS02F62 (NA)

Original source name: Penicillium sp. XWS02F62 (isolated from sponge Callyspongia sp.)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1002/mrc.4930 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

330.3 Da

Threshold ≤ 500

ALogP

2.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18O6

Molecular Weight:

330.3360 Da

SMILES:

CCCc1cc(=O)c([C@@H]2OC(=O)c3cc(OC)cc(OC)c32)co1

InChIKey:

                        FLYWRXXEJAXBBG-KRWDZBQOSA-N
                        
                    

InChI:

InChI=1S/C18H18O6/c1-4-5-10-7-14(19)13(9-23-10)17-16-12(18(20)24-17)6-11(21-2)8-15(16)22-3/h6-9,17H,4-5H2,1-3H3/t17-/m0/s1

Calculated Properties

ALogP:

2.869 lipophilicity

TPSA:

74.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008098

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Phthalide derivatives

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