SCS-C006908
aspertermeroterpene D
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Tetraketide meroterpenoids
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 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
532.6 Da
Threshold ≤ 500
ALogP
1.75
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H36O10
Molecular Weight:
532.5860 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@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@]12C
InChIKey:
BJZDHAJBKUDNOD-SDFJCMHYSA-N
InChI:
InChI=1S/C28H36O10/c1-12-17(38-14(3)29)19-25(6)11-10-15(30)24(4,5)18(25)16(31)21(33)27(19,8)28(23(35)36-9)20(32)13(2)37-22(34)26(12,28)7/h13,17-19,21,33H,1,10-11H2,2-9H3/t13-,17-,18-,19+,21-,25-,26+,27-,28+/m1/s1
Calculated Properties
ALogP:
1.746 lipophilicity
TPSA:
150.34 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
10
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006908
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Tetraketide meroterpenoids
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 |