SCS-C007673
trichoacorenol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Acorane sesquiterpenoids
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 harzianum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma harzianum
South China Sea
· 21.235°N, 110.451°E
DOI:
10.1002/cbdv.202400070
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.4 Da
Threshold ≤ 500
ALogP
3.78
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H26O
Molecular Weight:
222.3720 Da
SMILES:
CC1=CC[C@]2(C[C@H]1O)[C@@H](C)CC[C@H]2C(C)C
InChIKey:
WBVRKDUUNZBZET-XQLPTFJDSA-N
InChI:
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-14,16H,5-6,8-9H2,1-4H3/t12-,13-,14+,15-/m0/s1
Calculated Properties
ALogP:
3.776 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007673
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Acorane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.