SCS-C002296

1893A

Chemical Structure

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Source Information

endophytic fungus 1893 (mangrove endophytic fungus)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

South China Sea

The Journal of Organic Chemistry, 2009, 29(3), 341-349.

Drug-likeness (Lipinski Ro5)

Molecular Weight

230.3 Da

Threshold ≤ 500

ALogP

2.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14O3

Molecular Weight:

230.2630 Da

SMILES:

CC1C2C=CC=CC(O2)C1C=C1C=CC(=O)O1

InChIKey:

                        YCZBPXQBANGRGF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H14O3/c1-9-11(8-10-6-7-14(15)16-10)13-5-3-2-4-12(9)17-13/h2-9,11-13H,1H3

Calculated Properties

ALogP:

2.129 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002296

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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
Antitumor	—	K562; HepG2; KB; Hela	cytotoxicity	—

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