SCS-C003703
(9R,10R)-dihydro-harzianone
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Patchoulane 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 sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
NA
Sanya
DOI:
10.1016/j.cclet.2016.02.008
· Chinese Chemical Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.5 Da
Threshold ≤ 500
ALogP
5.09
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32O
Molecular Weight:
288.4750 Da
SMILES:
C[C@@H]1CC[C@@]23[C@H](C)CC[C@@H](C[C@H]2[C@]2(C)CC(=O)[C@H]12)C3(C)C
InChIKey:
DKOMKFLPFUSHKC-VUWNYDDJSA-N
InChI:
InChI=1S/C20H32O/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-16(20)19(5)11-15(21)17(12)19/h12-14,16-17H,6-11H2,1-5H3/t12-,13-,14+,16+,17+,19+,20-/m1/s1
Calculated Properties
ALogP:
5.090 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.9500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003703
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Patchoulane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.