SCS-C008084
paecilin B
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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
320.3 Da
Threshold ≤ 500
ALogP
1.22
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H16O7
Molecular Weight:
320.2970 Da
SMILES:
COC(=O)C1(C2OC(=O)CC2C)CC(=O)c2c(O)cccc2O1
InChIKey:
QOBIDOOHIOXPIA-UHFFFAOYSA-N
InChI:
InChI=1S/C16H16O7/c1-8-6-12(19)22-14(8)16(15(20)21-2)7-10(18)13-9(17)4-3-5-11(13)23-16/h3-5,8,14,17H,6-7H2,1-2H3
Calculated Properties
ALogP:
1.221 lipophilicity
TPSA:
99.13 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4375 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008084
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
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 |