SCS-C004716

junceellonoid C

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.200590170 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

515.0 Da

Threshold ≤ 500

ALogP

0.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H31ClO10

Molecular Weight:

514.9550 Da

SMILES:

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

InChIKey:

                        UCGCXBUQKLRZPM-CMHJOHGDSA-N
                        
                    

InChI:

InChI=1S/C24H31ClO10/c1-9-14(25)19-24(10(2)21(30)34-19)20(33-12(4)27)17-22(5,18(29)15(28)16(9)35-24)13(32-11(3)26)6-7-23(17)8-31-23/h10,13-20,28-29H,1,6-8H2,2-5H3/t10-,13-,14-,15+,16+,17+,18-,19-,20-,22-,23-,24-/m0/s1

Calculated Properties

ALogP:

0.633 lipophilicity

TPSA:

141.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7917 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004716

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 CMNPD: CMNPD15374

Biological Activity Data

No bioactivity data available for this compound.

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