SCS-C000013
botryosphaerone D
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthalenones
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
Aspergillus terreus GX7-3B
(mangrove endophytic fungus)
Original source name: Aspergillus terreus (No. GX7-3B)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
Guangxi coast
DOI:
10.3390/md11072616
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
0.94
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H16O5
Molecular Weight:
252.2600 Da
SMILES:
CCc1c(OC)cc2c(c1O)C(=O)C[C@H](O)[C@H]2O
InChIKey:
CALZOMFTGJDTHS-CABZTGNLSA-N
InChI:
InChI=1S/C13H16O5/c1-3-6-10(18-2)4-7-11(13(6)17)8(14)5-9(15)12(7)16/h4,9,12,15-17H,3,5H2,1-2H3/t9-,12-/m0/s1
Calculated Properties
ALogP:
0.944 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4615 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000013
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthalenones
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 |
|---|---|---|---|---|
| Inactive / negative | — | — | no activity | 10.3390/md11072616 Marine Drugs |