SCS-C001795
1-isothiocyanatoaromadendrane
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Aristolane 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
Phyllidiella pustulosa
(nudibranch)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Phyllidiidae
Genus
Phyllidiella
Species
Phyllidiella pustulosa
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
312.4 Da
Threshold ≤ 500
ALogP
4.22
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H27NSe
Molecular Weight:
312.3590 Da
SMILES:
C[C@H]1CC[C@]2(N=[Se])[C@@H](C)CC[C@H]3[C@H](C3(C)C)[C@@]12C
InChIKey:
OZZUULMLOLXOHX-XCETWFKVSA-N
InChI:
InChI=1S/C16H27NSe/c1-10-8-9-16(17-18)11(2)6-7-12-13(14(12,3)4)15(10,16)5/h10-13H,6-9H2,1-5H3/t10-,11-,12-,13+,15+,16-/m0/s1
Calculated Properties
ALogP:
4.216 lipophilicity
TPSA:
12.36 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001795
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Aristolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.