SCS-C001788
10-formamido-4-cadinene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cadinane 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
Acanthella cavernosa
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Bubarida
Family
Dictyonellidae
Genus
Acanthella
Species
Acanthella cavernosa
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
262.4 Da
Threshold ≤ 500
ALogP
3.72
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:
C17H28NO
Molecular Weight:
262.4170 Da
SMILES:
CC1=C[C@@H]2[C@H]([CH][C@@](C)(C(N)=O)CC[C@@H]2C(C)C)CC1
InChIKey:
UZQCAGVTSFSUJW-HWMZRRJGSA-N
InChI:
InChI=1S/C17H28NO/c1-11(2)14-7-8-17(4,16(18)19)10-13-6-5-12(3)9-15(13)14/h9-11,13-15H,5-8H2,1-4H3,(H2,18,19)/t13-,14+,15+,17-/m0/s1
Calculated Properties
ALogP:
3.721 lipophilicity
TPSA:
43.09 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7647 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001788
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cadinane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.