SCS-C008354
(±)-talaromyoxaone A
Pathway: Polyketides
Glycoside
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
Talaromyces purpureogenus
(NA)
Original source name: Talaromyces purpureogenus | T. purpureogenus SCSIO 41517
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces purpureogenus
South China Sea
DOI:
10.1021/acs.joc.1c01452
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
606.5 Da
Threshold ≤ 500
ALogP
2.80
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H22O14
Molecular Weight:
606.4920 Da
SMILES:
COc1cc(O)c2c(c1)C1(OC2=O)C(=CC2OC(=O)c3c(O)cc(OC)c4c(C(=O)O)cc(C)c2c34)C=C(C(=O)O)OC1O
InChIKey:
DLPVYHAKVZQXGT-UHFFFAOYSA-N
InChI:
InChI=1S/C30H22O14/c1-10-4-13(25(33)34)21-17(41-3)9-16(32)23-24(21)20(10)18(42-27(23)37)5-11-6-19(26(35)36)43-29(39)30(11)14-7-12(40-2)8-15(31)22(14)28(38)44-30/h4-9,18,29,31-32,39H,1-3H3,(H,33,34)(H,35,36)
Calculated Properties
ALogP:
2.796 lipophilicity
TPSA:
215.58 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
12
Rotatable Bonds:
5
Ring Count:
6
(3 aromatic)
Chiral Centers:
3
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008354
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Other specified activity | IC50 | SHP1, SHP2, MEG2 | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/acs.joc.1c01452 The Journal of Organic Chemistry |