SCS-C008036

dictyol C

Pathway: Terpenoids Superclass: Diterpenoids Class: Pachydictyane diterpenoids

Chemical Structure

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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

322.5 Da

Threshold ≤ 500

ALogP

3.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O3

Molecular Weight:

322.4890 Da

SMILES:

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

InChIKey:

                        BGMRRLCQETUGKE-ZSGYZSAGSA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-12(2)7-6-8-13(3)18-16(21)11-20(5,23)15-10-9-14(4)17(15)19(18)22/h7,9,13,15-19,21-23H,6,8,10-11H2,1-5H3/t13-,15-,16-,17-,18-,19+,20+/m1/s1

Calculated Properties

ALogP:

3.444 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008036

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
Antioxidant	inhibition	malondialdehyde (MDA)	MDA production in PC12 cells was significantly inhibited by the pretreatment with 9 (2 μM) for 24 h, inhibitory effect similar to positive control TBHQ (5 μM).	10.1021/acs.jnatprod.1c00027 Journal of Natural Products
Antioxidant	inhibition	intracellular reactive oxygen species (ROS)	24 h pretreatment with 2 μM 9 led to a lower relative fluorescence intensity than the TBHQ (5 μM) group, indicating significant antioxidant activity.	10.1021/acs.jnatprod.1c00027 Journal of Natural Products
Neuroprotective / Neuromodulatory	infarct size reduction	brain tissue	— 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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