SCS-C000775

Juncin Z

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

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

Junceella juncea (gorgonian coral)

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

South China Sea

DOI: 10.1016/j.tet.2006.07.049 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

1.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C29H38O13

Molecular Weight:

N/A

SMILES:

C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C(=O)OC)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12

InChIKey:

                        SOQFUADBXGVECU-JKQCREBTSA-N
                        
                    

InChI:

InChI=1S/C29H38O13/c1-13-9-10-21(39-16(4)31)28(7)22(40-17(5)32)12-20(38-15(3)30)19(27(35)37-8)11-23-29(36,14(2)26(34)42-23)25(24(13)28)41-18(6)33/h11,14,20-25,36H,1,9-10,12H2,2-8H3/b19-11+/t14-,20+,21-,22-,23-,24+,25-,28+,29-/m0/s1

Calculated Properties

ALogP:

1.481 lipophilicity

TPSA:

178.03 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6552 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000775

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
Antifouling	—	barnacle Balanus amphitrite larvae	1.5 μg/mL	10.1016/j.tet.2006.07.049 Tetrahedron

Back to Compounds