SCS-C008034

8β-hydroxypachydictyol A

Pathway: Terpenoids Superclass: Diterpenoids Class: Pachydictyane 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

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

304.5 Da

Threshold ≤ 500

ALogP

4.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

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

InChIKey:

                        BKGLGOGPWGBWFY-BOHLZPLASA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)19-17(21)11-15(5)16-10-9-14(4)18(16)20(19)22/h7,9,13,16-22H,5-6,8,10-11H2,1-4H3/t13?,16-,17+,18+,19+,20-/m0/s1

Calculated Properties

ALogP:

4.249 lipophilicity

TPSA:

40.46 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-C008034

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

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