SCS-C000779

ilicifolioside C

Glycoside

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

Acanthus ilicifolius (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Lamiales Family Acanthaceae Genus Acanthus Species Acanthus ilicifolius

Hainan Island

DOI: 10.1248/cpb.51.1201 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

-4.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C25H42O17

Molecular Weight:

N/A

SMILES:

C=C[C@@H](CCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChIKey:

                        WHIYEEOTOKLQHR-IUPWCWCHSA-N
                        
                    

InChI:

InChI=1S/C25H42O17/c1-2-10(5-3-4-6-14(28)29)39-25-22(19(34)16(31)12(7-26)40-25)42-24-21(36)18(33)17(32)13(41-24)9-38-23-20(35)15(30)11(27)8-37-23/h2,10-13,15-27,30-36H,1,3-9H2,(H,28,29)/t10-,11+,12+,13+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1

Calculated Properties

ALogP:

-4.710 lipophilicity

TPSA:

274.75 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000779

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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