SCS-C000881
cordyanhydride A
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Talaromyces sp. SCSIO 41050
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
Gaoqiao Mangrove
· 21.573° N, 109.767° E
DOI:
10.3390/md21060327
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
390.4 Da
Threshold ≤ 500
ALogP
2.38
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:
C20H22O8
Molecular Weight:
390.4000 Da
SMILES:
CC/C=C/C1=C(CC(CC)CC2=C(CCC(=O)O)C(=O)OC2=O)C(=O)OC1=O
InChIKey:
LESRNXLJDKOYNX-AATRIKPKSA-N
InChI:
InChI=1S/C20H22O8/c1-3-5-6-12-14(19(25)27-17(12)23)9-11(4-2)10-15-13(7-8-16(21)22)18(24)28-20(15)26/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,22)/b6-5+
Calculated Properties
ALogP:
2.384 lipophilicity
TPSA:
124.04 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
10
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.4500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000881
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
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 |
|---|---|---|---|---|
| Antifungal | MIC | F. graminearum, F. oxysporum, R. solani | 12.5 μg/mL | 10.3390/md21060327 Marine Drugs |