SCS-C004152

junceelloside F

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids Glycoside

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

Dichotella gemmacea (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Dichotella Species Dichotella gemmacea

Beihai

DOI: 10.1021/np300906b · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

590.8 Da

Threshold ≤ 500

ALogP

4.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C34H54O8

Molecular Weight:

590.7980 Da

SMILES:

CC(=O)OC(C)(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(CO)[C@H]3CC[C@]12C

InChIKey:

                        WFYSDTSDBPOPLJ-ATIICPTDSA-N
                        
                    

InChI:

InChI=1S/C34H54O8/c1-20(7-6-14-32(3,4)42-21(2)36)25-10-11-26-24-9-8-22-17-23(41-31-30(39)29(38)28(37)18-40-31)12-16-34(22,19-35)27(24)13-15-33(25,26)5/h6-8,20,23-31,35,37-39H,9-19H2,1-5H3/b7-6+/t20-,23+,24+,25-,26+,27+,28-,29-,30+,31+,33-,34-/m1/s1

Calculated Properties

ALogP:

4.286 lipophilicity

TPSA:

125.68 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004152

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24206

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds