SCS-C000768

Juncin S

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

2.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C33H43ClO14

Molecular Weight:

N/A

SMILES:

CC(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CCl)\C=C/[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O)OC(=O)[C@@H]3C

InChIKey:

                        VHFPZRIOMGJJBR-ORVCGKBFSA-N
                        
                    

InChI:

InChI=1S/C33H43ClO14/c1-15(2)11-24(39)48-28-25(44-18(5)36)27(45-19(6)37)31(8)22(43-17(4)35)10-9-21(13-34)12-23-33(41,16(3)30(40)47-23)29(46-20(7)38)26(31)32(28)14-42-32/h9-10,12,15-16,22-23,25-29,41H,11,13-14H2,1-8H3/b10-9-,21-12+/t16-,22-,23-,25+,26+,27-,28+,29-,31+,32-,33-/m0/s1

Calculated Properties

ALogP:

2.104 lipophilicity

TPSA:

190.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6970 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000768

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

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