SCS-C000754

Junceellonoid B

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Junceella fragilis (sea whip gorgonian coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Junceella Species Junceella fragilis

South China Sea

DOI: 10.1002/hlca.200490209 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

2.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C28H38O11

Molecular Weight:

N/A

SMILES:

C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(COC(C)=O)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12

InChIKey:

                        QVEALHMFPGFOSC-GWZHTXLRSA-N
                        
                    

InChI:

InChI=1S/C28H38O11/c1-14-8-10-21(36-17(4)30)27(7)22(37-18(5)31)11-9-20(13-35-16(3)29)12-23-28(34,15(2)26(33)39-23)25(24(14)27)38-19(6)32/h12,15,21-25,34H,1,8-11,13H2,2-7H3/b20-12+/t15-,21-,22-,23-,24+,25-,27+,28-/m0/s1

Calculated Properties

ALogP:

2.330 lipophilicity

TPSA:

151.73 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6786 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000754

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

No bioactivity data available for this compound.

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