SCS-C000776

Juncin ZI

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids Glycoside

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

1.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C26H33ClO11

Molecular Weight:

N/A

SMILES:

C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@@]1(O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CC[C@]2(CO2)[C@@H]1[C@@H]3OC(C)=O

InChIKey:

                        MTXDFWIKFUYZCA-DJGHAWJLSA-N
                        
                    

InChI:

InChI=1S/C26H33ClO11/c1-11-18(27)20-26(12(2)22(31)37-20)21(36-15(5)30)19-23(6,17(35-14(4)29)9-25(11,32)38-26)16(34-13(3)28)7-8-24(19)10-33-24/h12,16-21,32H,1,7-10H2,2-6H3/t12-,16-,17-,18-,19+,20-,21-,23+,24-,25-,26-/m0/s1

Calculated Properties

ALogP:

1.553 lipophilicity

TPSA:

147.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000776

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Briarane diterpenoids

Glycoside:

Yes

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

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