SCS-C005531

19-acetyl-4-hydroxydictyodiol

Pathway: Terpenoids Superclass: Diterpenoids Class: Serrulatane and Biflorane diterpenoids

Chemical Structure

Structure of 19-acetyl-4-hydroxydictyodiol

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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

Dictyota plectens (NA)

Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Dictyotales Family Dictyotaceae Genus Dictyota Species Dictyota plectens

South China Sea

DOI: 10.1021/np5006955 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

364.5 Da

Threshold ≤ 500

ALogP

4.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H36O4

Molecular Weight:

364.5260 Da

SMILES:

CC(=O)OC/C1=C/C/C=C(\C)C[C@@H](O)[C@H]([C@H](C)CCC=C(C)C)[C@@H]1CO

InChIKey:

                        PJCXILAVHZAFDU-FUKRUUFSSA-N
                        
                    

InChI:

InChI=1S/C22H36O4/c1-15(2)8-6-10-17(4)22-20(13-23)19(14-26-18(5)24)11-7-9-16(3)12-21(22)25/h8-9,11,17,20-23,25H,6-7,10,12-14H2,1-5H3/b16-9+,19-11-/t17-,20-,21-,22-/m1/s1

Calculated Properties

ALogP:

4.184 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005531

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Serrulatane and Biflorane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25008

Biological Activity Data

No bioactivity data available for this compound.

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