SCS-C003399

fragilisinin H

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

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Source Information

Junceella fragilis (sea whip gorgonian coral)

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

Sanya Meishan

DOI: 10.1039/c3ra46163g · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

506.5 Da

Threshold ≤ 500

ALogP

1.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H34O10

Molecular Weight:

506.5480 Da

SMILES:

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

InChIKey:

                        YPMQDHARBFCUAZ-PWZDRMAKSA-N
                        
                    

InChI:

InChI=1S/C26H34O10/c1-13-7-9-19(33-15(3)28)25(6)20(34-16(4)29)10-8-18(12-27)11-21-26(32,14(2)24(31)36-21)23(22(13)25)35-17(5)30/h8,10-11,14,19-23,27,32H,1,7,9,12H2,2-6H3/b10-8-,18-11+/t14-,19-,20-,21-,22+,23-,25+,26-/m0/s1

Calculated Properties

ALogP:

1.535 lipophilicity

TPSA:

145.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003399

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: CMNPD25475

Biological Activity Data

No bioactivity data available for this compound.

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