SCS-C000772

Juncin W

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

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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

-0.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C28H36O14

Molecular Weight:

N/A

SMILES:

CC(=O)OCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](O)[C@H](OC(C)=O)[C@H](O)[C@]2(C)[C@@H](OC(C)=O)/C=C\1

InChIKey:

                        PCHFPGRGCOIYPV-INKVNPPZSA-N
                        
                    

InChI:

InChI=1S/C28H36O14/c1-12-25(35)42-19-9-17(10-37-13(2)29)7-8-18(39-14(3)30)26(6)21(24(28(12,19)36)41-16(5)32)27(11-38-27)23(34)20(22(26)33)40-15(4)31/h7-9,12,18-24,33-34,36H,10-11H2,1-6H3/b8-7-,17-9+/t12-,18-,19-,20+,21+,22-,23+,24-,26+,27-,28-/m0/s1

Calculated Properties

ALogP:

-0.740 lipophilicity

TPSA:

204.72 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6786 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000772

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

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