SCS-C000773

Juncin X

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

1.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C30H40O14

Molecular Weight:

N/A

SMILES:

CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)CO3

InChIKey:

                        HYCWDQFXGRZMOJ-XWVNWQCGSA-N
                        
                    

InChI:

InChI=1S/C30H40O14/c1-14-27(36)44-24-10-20(12-38-15(2)31)21(40-16(3)32)11-23(42-18(5)34)28(7)22(41-17(4)33)8-9-29(13-39-29)25(28)26(30(14,24)37)43-19(6)35/h10,14,21-26,37H,8-9,11-13H2,1-7H3/b20-10-/t14-,21+,22-,23-,24-,25+,26-,28+,29+,30-/m0/s1

Calculated Properties

ALogP:

1.084 lipophilicity

TPSA:

190.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000773

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

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