SCS-C000843
daldinin C
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
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
Aspergillus insuetus SD-512
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus insuetus
South China Sea
· -1331m
DOI:
10.1002/cbdv.202100512
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
476.5 Da
Threshold ≤ 500
ALogP
2.01
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H28O10
Molecular Weight:
476.5000 Da
SMILES:
C/C=C(/C)C(=O)O[C@@H]1C2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12OC(C)CCC2OC(C)=O
InChIKey:
SCMPMWDKGKPHAZ-ZVKOEECRSA-N
InChI:
InChI=1S/C24H28O10/c1-7-12(2)22(29)32-21-16-10-18(27)23(6,34-15(5)26)20(28)17(16)11-30-24(21)19(31-14(4)25)9-8-13(3)33-24/h7,10-11,13,19,21H,8-9H2,1-6H3/b12-7-/t13?,19?,21-,23+,24+/m1/s1
Calculated Properties
ALogP:
2.005 lipophilicity
TPSA:
131.50 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.5417 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000843
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
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 |
|---|---|---|---|---|
| Antiviral | — | HIV | negative result | 10.1002/cbdv.202100512 Chemistry & Biodiversity |