SCS-C001102

pestalalactone atropisomer

Chemical Structure

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Source Information

Penicillium colombiensis (fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium colombiensis

Beibu Gulf

DOI: 10.1016/j.bse.2020.104072 · Biochemical Systematics and Ecology

Drug-likeness (Lipinski Ro5)

Molecular Weight

491.8 Da

Threshold ≤ 500

ALogP

5.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H21Cl3O7

Molecular Weight:

491.7510 Da

SMILES:

COc1c(Cl)c(Cl)c(C)c(Cl)c1[C@@H](O)c1c(O)c(CC=C(C)C)c(O)c(O)c1C(=O)O

InChIKey:

                        BDPNQCCECNCCTM-SFHVURJKSA-N
                        
                    

InChI:

InChI=1S/C21H21Cl3O7/c1-7(2)5-6-9-16(25)10(11(21(29)30)19(28)17(9)26)18(27)12-13(22)8(3)14(23)15(24)20(12)31-4/h5,18,25-28H,6H2,1-4H3,(H,29,30)/t18-/m0/s1

Calculated Properties

ALogP:

5.369 lipophilicity

TPSA:

127.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001102

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

No bioactivity data available for this compound.

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