SCS-C003639

dysifragilisin A

Pathway: Terpenoids Superclass: Diterpenoids Class: Halimane diterpenoids

Chemical Structure

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Source Information

Dysidea fragilis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea fragilis

Sanya

DOI: 10.1002/cbdv.200800108 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.4 Da

Threshold ≤ 500

ALogP

2.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O4

Molecular Weight:

306.4020 Da

SMILES:

CC(=O)C[C@H]1C=C(CC[C@]2(C)C(C)=C[C@H](O)C[C@H]2C)C(=O)O1

InChIKey:

                        ZBNCCHSTFXTEQU-BLBBIFAFSA-N
                        
                    

InChI:

InChI=1S/C18H26O4/c1-11-7-15(20)8-12(2)18(11,4)6-5-14-10-16(9-13(3)19)22-17(14)21/h7,10,12,15-16,20H,5-6,8-9H2,1-4H3/t12-,15+,16+,18-/m1/s1

Calculated Properties

ALogP:

2.951 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003639

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Halimane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19191

Biological Activity Data

No bioactivity data available for this compound.

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