SCS-C000790

isocistanoside F

Pathway: Terpenoids Glycoside

Chemical Structure

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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: 10.1002/mrc.1417 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

470.5 Da

Threshold ≤ 500

ALogP

0.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C22H30O11

Molecular Weight:

470.4710 Da

SMILES:

CC1OC(OC2C(C)C(C)C3=CC(O)=C(O)C=CO[C@@H](O)C2OC(=O)/C=C/3)C(O)C(O)C1O

InChIKey:

                        OFZBXYCMKZTTMG-RTZWRKAZSA-N
                        
                    

InChI:

InChI=1S/C22H30O11/c1-9-10(2)19(33-22-18(28)17(27)16(26)11(3)31-22)20-21(29)30-7-6-13(23)14(24)8-12(9)4-5-15(25)32-20/h4-11,16-24,26-29H,1-3H3/b5-4+,7-6?,12-8?,14-13?/t9?,10?,11?,16?,17?,18?,19?,20?,21-,22?/m1/s1

Calculated Properties

ALogP:

0.069 lipophilicity

TPSA:

175.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000790

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

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.

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