SCS-C005904
aquilarin A
Pathway: Terpenoids
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
Aquilaria sinensis
(Chinese eaglewood)
Original source name: Aquilaria sinensis (Lour.) Gilg
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malvales
Family
Thymelaeaceae
Genus
Aquilaria
Species
Aquilaria sinensis
South China Sea
DOI:
10.3390/molecules15064011
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
296.3 Da
Threshold ≤ 500
ALogP
0.37
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H16O7
Molecular Weight:
296.2750 Da
SMILES:
COc1cc(C(=O)[C@@H]2COC(=O)[C@H]2CO)cc(OC)c1O
InChIKey:
QRWAIZWBEOWKHO-DTWKUNHWSA-N
InChI:
InChI=1S/C14H16O7/c1-19-10-3-7(4-11(20-2)13(10)17)12(16)9-6-21-14(18)8(9)5-15/h3-4,8-9,15,17H,5-6H2,1-2H3/t8-,9+/m0/s1
Calculated Properties
ALogP:
0.374 lipophilicity
TPSA:
102.29 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005904
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 | IC50 | SGC-7901 and SMMC-7721 cell lines | > 100.0 μg/mL | 10.3390/molecules15064011 Molecules |