SCS-C003704
harzianelactone
Pathway: Terpenoids
Superclass: Sesquiterpenoids | Diterpenoids
Class: Colensane and Clerodane diterpenoids | 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
302.5 Da
Threshold ≤ 500
ALogP
4.74
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O2
Molecular Weight:
302.4580 Da
SMILES:
CC1=C2C(=O)OC[C@@]2(C)[C@@H]2C[C@@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C
InChIKey:
YMLJOCZBFICBMJ-NKXKCKCESA-N
InChI:
InChI=1S/C20H30O2/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-15(20)19(5)11-22-17(21)16(12)19/h13-15H,6-11H2,1-5H3/t13-,14+,15+,19+,20-/m1/s1
Calculated Properties
ALogP:
4.738 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003704
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
Diterpenoids
NPClassifier Class:
Colensane and Clerodane diterpenoids
Patchoulane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.