SCS-C007218
12-epi-trichosorbicilloid A
Pathway: Polyketides | Terpenoids
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
400.4 Da
Threshold ≤ 500
ALogP
0.53
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:
C22H24O7
Molecular Weight:
400.4270 Da
SMILES:
C/C=C/C=C/C(=O)[C@]12C(=O)O[C@]3(C)[C@H]1[C@]1(C)C(=O)[C@@]2(C)[C@@H]2[C@@]3(O)[C@H](C)C(=O)[C@@]21O
InChIKey:
BGGIDGJJESOZEE-DSGFHTJXSA-N
InChI:
InChI=1S/C22H24O7/c1-6-7-8-9-11(23)20-13-18(4)15(25)17(20,3)14-21(27,19(13,5)29-16(20)26)10(2)12(24)22(14,18)28/h6-10,13-14,27-28H,1-5H3/b7-6+,9-8+/t10-,13-,14-,17-,18-,19-,20-,21+,22-/m1/s1
Calculated Properties
ALogP:
0.526 lipophilicity
TPSA:
117.97 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
6
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007218
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.