SCS-C005750

klyflaccicembranol E

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane 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

Xiaoliuqiu Island

DOI: 10.3390/md15010023 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.5 Da

Threshold ≤ 500

ALogP

3.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O3

Molecular Weight:

322.4890 Da

SMILES:

C/C1=C\CC[C@](C)(O)[C@H](O)/C=C(/C(C)C)[C@@H](O)C/C(C)=C/CC1

InChIKey:

                        DBRCUYGJAJYZGP-UZIIGRIWSA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-14(2)17-13-19(22)20(5,23)11-7-10-15(3)8-6-9-16(4)12-18(17)21/h9-10,13-14,18-19,21-23H,6-8,11-12H2,1-5H3/b15-10+,16-9+,17-13-/t18-,19+,20-/m0/s1

Calculated Properties

ALogP:

3.898 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005750

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29648

Biological Activity Data

No bioactivity data available for this compound.

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