SCS-C008070

klyflaccilide B

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Klyxum flaccidum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum flaccidum

South China Sea

DOI: 10.1021/acs.orglett.9b01998 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

394.5 Da

Threshold ≤ 500

ALogP

3.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O6

Molecular Weight:

394.5080 Da

SMILES:

CC(=O)O[C@@]1(C)[C@@H]2O[C@H](C[C@](C)(O)[C@H]3C[C@@H]31)[C@@H]1[C@H]2[C@@H](C(C)C)C=C[C@@]1(C)OO

InChIKey:

                        RMZJNTQHSPCISW-VRXVGPDTSA-N
                        
                    

InChI:

InChI=1S/C22H34O6/c1-11(2)13-7-8-21(5,28-25)18-16-10-20(4,24)14-9-15(14)22(6,27-12(3)23)19(26-16)17(13)18/h7-8,11,13-19,24-25H,9-10H2,1-6H3/t13-,14+,15+,16-,17-,18-,19-,20+,21-,22-/m1/s1

Calculated Properties

ALogP:

3.189 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008070

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane 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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