SCS-C000770

Juncin U

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

1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C34H46O15

Molecular Weight:

N/A

SMILES:

COCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)/C=C\1

InChIKey:

                        FVLXVRRNMJEDIJ-JZLNOEMMSA-N
                        
                    

InChI:

InChI=1S/C34H46O15/c1-16(2)12-25(39)49-26-28(45-19(5)36)32(8)23(44-18(4)35)11-10-22(14-42-9)13-24-34(41,17(3)31(40)48-24)30(47-21(7)38)27(32)33(15-43-33)29(26)46-20(6)37/h10-11,13,16-17,23-24,26-30,41H,12,14-15H2,1-9H3/b11-10-,22-13+/t17-,23-,24-,26+,27+,28-,29+,30-,32+,33-,34-/m0/s1

Calculated Properties

ALogP:

1.511 lipophilicity

TPSA:

199.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7059 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000770

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	1.6 μg/mL	10.1016/j.tet.2006.07.049 Tetrahedron

Back to Compounds