SCS-C002071

pestalachloride E

Chemical Structure

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Source Information

Pestalotiopsis heterocornis (sponge)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species Pestalotiopsis heterocornis

South China Sea

DOI: 10.3390/md15030069 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

441.3 Da

Threshold ≤ 500

ALogP

4.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H22Cl2O6

Molecular Weight:

441.3000 Da

SMILES:

COc1c(Cl)c(C)c(Cl)c(O)c1[C@H]1c2c(C=O)c(O)cc(O)c2C[C@@H]1C(C)(C)O

InChIKey:

                        OOQNLQGTYGGEEP-XHDPSFHLSA-N
                        
                    

InChI:

InChI=1S/C21H22Cl2O6/c1-8-17(22)19(27)16(20(29-4)18(8)23)15-11(21(2,3)28)5-9-12(25)6-13(26)10(7-24)14(9)15/h6-7,11,15,25-28H,5H2,1-4H3/t11-,15+/m0/s1

Calculated Properties

ALogP:

4.315 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3810 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002071

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	—	PC-3 cells	55.1 μM	10.3390/md15030069 Marine Drugs

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