SCS-C003540
7-formamido-7,8-dihydro-α-bisabolane
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane 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
Axinyssa sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Halichondriidae
Genus
Axinyssa
Species
NA
Sanya
DOI:
10.1002/hlca.200890168
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
249.4 Da
Threshold ≤ 500
ALogP
3.98
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:
C16H27NO
Molecular Weight:
249.3980 Da
SMILES:
CC(C)=CCC[C@](C)(NC=O)[C@H]1CC=C(C)CC1
InChIKey:
IDWULDRBNICSKT-HOTGVXAUSA-N
InChI:
InChI=1S/C16H27NO/c1-13(2)6-5-11-16(4,17-12-18)15-9-7-14(3)8-10-15/h6-7,12,15H,5,8-11H2,1-4H3,(H,17,18)/t15-,16-/m0/s1
Calculated Properties
ALogP:
3.984 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003540
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.