SCS-C000755

Junceellonoid C

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Junceella fragilis (sea whip gorgonian coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Junceella Species Junceella fragilis

South China Sea

DOI: 10.1002/hlca.200590170 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

0.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C23H29ClO10

Molecular Weight:

N/A

SMILES:

C=C1[C@H]2O[C@]3(CC(=O)O[C@H]3[C@H]1Cl)[C@@H](OC(C)=O)[C@H]1[C@]3(CC[C@H](OC(C)=O)[C@]1(C)[C@@H](O)[C@@H]2O)CO3

InChIKey:

                        WYFFYOCRVMCMNV-SOFRZKFFSA-N
                        
                    

InChI:

InChI=1S/C23H29ClO10/c1-9-14(24)19-23(7-13(27)33-19)20(32-11(3)26)17-21(4,18(29)15(28)16(9)34-23)12(31-10(2)25)5-6-22(17)8-30-22/h12,14-20,28-29H,1,5-8H2,2-4H3/t12-,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-/m0/s1

Calculated Properties

ALogP:

0.387 lipophilicity

TPSA:

141.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7826 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000755

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Briarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	—	human breast carcinoma MDA-MB-231 and MCF-7 cells	100.0 μM	10.1002/hlca.200590170 Helvetica Chimica Acta

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