SCS-C008083

paecilin A

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Paecilomyces sp. tree 1–7 (NA)

Original source name: Paecilomyces sp. (tree 1–7)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Thermoascaceae Genus Paecilomyces Species NA

South China Sea

DOI: 10.1002/mrc.2035 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

638.6 Da

Threshold ≤ 500

ALogP

2.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C32H30O14

Molecular Weight:

638.5780 Da

SMILES:

COC(=O)C1(C2OC(=O)CC2C)CC(=O)c2c(O)ccc(-c3ccc(O)c4c3OC(C(=O)OC)(C3OC(=O)CC3C)CC4=O)c2O1

InChIKey:

                        UJORNCQXCUJGMA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C32H30O14/c1-13-9-21(37)43-27(13)31(29(39)41-3)11-19(35)23-17(33)7-5-15(25(23)45-31)16-6-8-18(34)24-20(36)12-32(30(40)42-4,46-26(16)24)28-14(2)10-22(38)44-28/h5-8,13-14,27-28,33-34H,9-12H2,1-4H3

Calculated Properties

ALogP:

2.422 lipophilicity

TPSA:

198.26 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008083

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

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
Antitumor	activity screening	KB cells	1, 2, and 4 showed no activity to KB cells.	10.1002/mrc.2035 Magnetic Resonance in Chemistry

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