SCS-C002346

(6R,7aS)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydrobenzofuran-2-one

Pathway: Terpenoids Superclass: Monoterpenoids

Chemical Structure

Structure of (6R,7aS)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydrobenzofuran-2-one

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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.

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Source Information

Sargassum sp. (NA)

Original source name: Sargassum vachellianum, Ulva lactuca, Sargassum polycystcum, Caulerpa sertularioides, Hypnea charoides, Laurencia majuscule lucas, Hydroclathrus clathratus

Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Fucales Family Sargassaceae Genus Sargassum Species NA

Xisha Islands

The Journal of Organic Chemistry, 2005.

Drug-likeness (Lipinski Ro5)

Molecular Weight

198.3 Da

Threshold ≤ 500

ALogP

1.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18O3

Molecular Weight:

198.2620 Da

SMILES:

CC1(C)CC(O)CC2(C)OC(=O)CC12

InChIKey:

                        GYOWDLAZKXQGMU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H18O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h7-8,12H,4-6H2,1-3H3

Calculated Properties

ALogP:

1.489 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.9091 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002346

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Monoterpenoids

NPClassifier Class:

N/A

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
Other specified activity	—	gastric cancer MGC-803 cell	— Structured numeric value is not available in this record; see the primary reference.	—

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