SCS-C000778

ilicifolioside B

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.

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Source Information

Acanthus ilicifolius (NA)

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

Hainan Island

DOI: 10.1016/s0031-9422(03)00154-5 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

600.6 Da

Threshold ≤ 500

ALogP

-4.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C25H44O16

Molecular Weight:

600.6110 Da

SMILES:

C=C[C@@H](CCCCCO)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChIKey:

                        QZVLTTWIHASKNB-DFXPIYSQSA-N
                        
                    

InChI:

InChI=1S/C25H44O16/c1-2-11(6-4-3-5-7-26)38-25-22(41-24-21(35)18(32)16(30)13(8-27)39-24)19(33)17(31)14(40-25)10-37-23-20(34)15(29)12(28)9-36-23/h2,11-35H,1,3-10H2/t11-,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?/m0/s1

Calculated Properties

ALogP:

-4.802 lipophilicity

TPSA:

257.68 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000778

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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