SCS-C005700

15G256nu

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic 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

Halorosellinia oceanica (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Halorosellinia Species Halorosellinia oceanica

Shenzhen

DOI: 10.1039/b305250h · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

384.4 Da

Threshold ≤ 500

ALogP

1.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H24O9

Molecular Weight:

384.3810 Da

SMILES:

C[C@H](Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O)OC(=O)C[C@@H](C)O

InChIKey:

                        XLDHIOLFESHLLG-GMTAPVOTSA-N
                        
                    

InChI:

InChI=1S/C18H24O9/c1-9(19)4-16(24)26-10(2)5-12-7-13(20)8-14(21)17(12)18(25)27-11(3)6-15(22)23/h7-11,19-21H,4-6H2,1-3H3,(H,22,23)/t9-,10-,11-/m1/s1

Calculated Properties

ALogP:

1.363 lipophilicity

TPSA:

150.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005700

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12445

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds