SCS-C006905
aspertermeroterpene A
Pathway: Terpenoids
Superclass: Triterpenoids
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 terreus GZU-31-1
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
South China Sea
DOI:
10.1016/j.phytochem.2024.113983
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
474.6 Da
Threshold ≤ 500
ALogP
2.20
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H34O8
Molecular Weight:
474.5500 Da
SMILES:
C=C1[C@@H](OC(C)=O)[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@@H](C)C(=O)[C@]12C
InChIKey:
MWRJJOLZUVHOSM-SVGBPULBSA-N
InChI:
InChI=1S/C26H34O8/c1-11-16(34-13(3)27)18-24(6)10-9-14(28)23(4,5)17(24)15(29)21(31)26(18,8)19-22(32)33-12(2)20(30)25(11,19)7/h12,16-19,21,31H,1,9-10H2,2-8H3/t12-,16+,17+,18-,19-,21+,24+,25+,26-/m0/s1
Calculated Properties
ALogP:
2.203 lipophilicity
TPSA:
124.04 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
8
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006905
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
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 |
|---|---|---|---|---|
| Antifibrotic / Organ protection | inhibition | α-SMA mRNA expression | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2024.113983 Phytochemistry |