SCS-C001789
axiriabiline A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eudesmane 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
263.4 Da
Threshold ≤ 500
ALogP
4.06
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:
C17H29NO
Molecular Weight:
263.4250 Da
SMILES:
C[C@@H]1CCC[C@@]2(C)CCC(C(C)(C)C)=C[C@@]12NC=O
InChIKey:
OAJTZALCKHHDKS-XOKHGSTOSA-N
InChI:
InChI=1S/C17H29NO/c1-13-7-6-9-16(5)10-8-14(15(2,3)4)11-17(13,16)18-12-19/h11-13H,6-10H2,1-5H3,(H,18,19)/t13-,16+,17-/m1/s1
Calculated Properties
ALogP:
4.064 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.8235 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001789
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eudesmane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.