SCS-C008037

acetyldictyol 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

348.5 Da

Threshold ≤ 500

ALogP

5.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H36O3

Molecular Weight:

348.5270 Da

SMILES:

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

InChIKey:

                        MHOLMIQCQJUWJL-GWACVJJOSA-N
                        
                    

InChI:

InChI=1S/C22H36O3/c1-14(2)8-7-9-15(3)18-12-13-22(6,25-17(5)23)19-11-10-16(4)20(19)21(18)24/h8,10,15,18-21,24H,7,9,11-13H2,1-6H3/t15-,18+,19-,20-,21-,22+/m1/s1

Calculated Properties

ALogP:

5.044 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008037

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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