SCS-C008033

8β,11-dihydroxypachydictyol A

Pathway: Terpenoids Superclass: Diterpenoids Class: Pachydictyane diterpenoids

Chemical Structure

Structure of 8β,11-dihydroxypachydictyol A

Loading 3D structure...

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 sp. nov. (brown alga)

Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Dictyotales Family Dictyotaceae Genus Dictyota Species Dictyota sp. nov.

South China Sea

DOI: 10.1021/acs.jnatprod.1c00027 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

3.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

C=C1C[C@@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12

InChIKey:

                        MVFPHQGMZUMNFE-SFUSBHMVSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-12(2)7-6-10-20(5,23)18-16(21)11-14(4)15-9-8-13(3)17(15)19(18)22/h7-8,15-19,21-23H,4,6,9-11H2,1-3,5H3/t15-,16+,17+,18+,19-,20-/m0/s1

Calculated Properties

ALogP:

3.364 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008033

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Pachydictyane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antioxidant	cell viability increase	PC12 cells	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.jnatprod.1c00027 Journal of Natural Products

Back to Compounds