SCS-C007217
13,20-dihydroxy-trichodermolide
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Sorbicilinoids
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
Trichoderma reesei
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma reesei
Offshore Hainan Island
· 18.2629 N, 109.5772 E
DOI:
10.1016/j.fitote.2025.106580
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
428.5 Da
Threshold ≤ 500
ALogP
1.95
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:
C24H28O7
Molecular Weight:
428.4810 Da
SMILES:
CC1=C(CC(=O)/C=C/C=C/CO)[C@@]2(C)C(=O)O[C@](C)(C1=O)[C@H]2CC(=O)/C=C/C=C/CO
InChIKey:
QAGAQDPIAUSBAS-ZATUZATISA-N
InChI:
InChI=1S/C24H28O7/c1-16-19(14-17(27)10-6-4-8-12-25)23(2)20(15-18(28)11-7-5-9-13-26)24(3,21(16)29)31-22(23)30/h4-11,20,25-26H,12-15H2,1-3H3/b8-4+,9-5+,10-6+,11-7+/t20-,23+,24-/m0/s1
Calculated Properties
ALogP:
1.951 lipophilicity
TPSA:
117.97 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
10
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007217
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Sorbicilinoids
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition of LPS-induced NO production | RAW 264.7 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.fitote.2025.106580 Fitoterapia |