SCS-C005743

klyflaccicembranol H

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.

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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

378.5 Da

Threshold ≤ 500

ALogP

3.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O5

Molecular Weight:

378.5090 Da

SMILES:

CC(=O)O[C@H]1[C@@H]2O[C@H](C=C2C(C)C)[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O[C@]21C

InChIKey:

                        PNGGXKZIPMZWHG-DIBTVENLSA-N
                        
                    

InChI:

InChI=1S/C22H34O5/c1-13(2)16-12-18-21(5,24)11-7-8-14(3)9-10-17-22(6,27-17)20(19(16)26-18)25-15(4)23/h8,12-13,17-20,24H,7,9-11H2,1-6H3/b14-8+/t17-,18+,19+,20-,21-,22+/m0/s1

Calculated Properties

ALogP:

3.697 lipophilicity

TPSA:

68.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005743

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: CMNPD29651

Biological Activity Data

No bioactivity data available for this compound.

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