SCS-C002297

1893B

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

292.3 Da

Threshold ≤ 500

ALogP

1.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O5

Molecular Weight:

292.3310 Da

SMILES:

CC(=O)OC(C1CCC(=O)O1)C1C2C=CC=CC(O2)C1C

InChIKey:

                        AOFDXSMPUPGJEQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H20O5/c1-9-11-5-3-4-6-12(20-11)15(9)16(19-10(2)17)13-7-8-14(18)21-13/h3-6,9,11-13,15-16H,7-8H2,1-2H3

Calculated Properties

ALogP:

1.769 lipophilicity

TPSA:

61.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002297

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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