SCS-C002046
sterigmatocystoic acid
Pathway: Polyketides
Superclass: Chromanes | Xanthones
Class: Aflatoxins | Methyl xanthones
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 sp. SCSIO 41430
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202500894
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
338.3 Da
Threshold ≤ 500
ALogP
2.70
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H10O7
Molecular Weight:
338.2710 Da
SMILES:
O=C(O)c1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@@H]1O2
InChIKey:
SCAQDOQAXHKFPO-ULCDLSAGSA-N
InChI:
InChI=1S/C18H10O7/c19-9-2-1-3-10-14(9)15(20)13-8(17(21)22)6-11-12(16(13)24-10)7-4-5-23-18(7)25-11/h1-7,18-19H,(H,21,22)/t7-,18+/m0/s1
Calculated Properties
ALogP:
2.696 lipophilicity
TPSA:
106.20 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
5
(3 aromatic)
Chiral Centers:
2
Fsp³:
0.1111 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002046
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
Xanthones
NPClassifier Class:
Aflatoxins
Methyl xanthones
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 | — | PC-3 cells | 26.77 ± 1.23 μM | 10.1002/cbdv.202500894 Chemistry & Biodiversity |