SCS-C003407

fragilisinin F

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

Sanya Meishan

DOI: 10.1039/c3ra46163g · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

522.6 Da

Threshold ≤ 500

ALogP

2.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H38O10

Molecular Weight:

522.5910 Da

SMILES:

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

InChIKey:

                        PBCFJQLYWDWONO-XVVRGBKMSA-N
                        
                    

InChI:

InChI=1S/C27H38O10/c1-14-8-10-20(34-16(3)28)26(6)21(35-17(4)29)11-9-19(13-33-7)12-22-27(32,15(2)25(31)37-22)24(23(14)26)36-18(5)30/h12,15,20-24,32H,1,8-11,13H2,2-7H3/b19-12+/t15-,20-,21-,22-,23+,24-,26+,27-/m0/s1

Calculated Properties

ALogP:

2.413 lipophilicity

TPSA:

134.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7037 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003407

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: CMNPD25474

Biological Activity Data

No bioactivity data available for this compound.

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