SCS-C005731

klyflaccicembranol B

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

394.5 Da

Threshold ≤ 500

ALogP

2.91

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

InChIKey:

                        UMAYMEDGUWOTGM-RMAYXJBTSA-N
                        
                    

InChI:

InChI=1S/C22H34O6/c1-12(2)14-11-17-20(4,24)9-7-15-21(5,27-15)10-8-16-22(6,28-16)19(18(14)26-17)25-13(3)23/h11-12,15-19,24H,7-10H2,1-6H3/t15-,16-,17-,18-,19+,20+,21-,22-/m1/s1

Calculated Properties

ALogP:

2.908 lipophilicity

TPSA:

80.82 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-C005731

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: CMNPD29645

Biological Activity Data

No bioactivity data available for this compound.

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