SCS-C001796
axamide-2
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
263.4 Da
Threshold ≤ 500
ALogP
3.61
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]1CC[C@H]2[C@@]1(C)[C@@H]1[C@H](CC[C@]2(C)NC=O)C1(C)C
InChIKey:
DAPCSPSTLYWEQU-XGLBLIHISA-N
InChI:
InChI=1S/C17H29NO/c1-11-6-7-13-16(4,18-10-19)9-8-12-14(15(12,2)3)17(11,13)5/h10-14H,6-9H2,1-5H3,(H,18,19)/t11-,12-,13+,14+,16-,17-/m0/s1
Calculated Properties
ALogP:
3.610 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.9412 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001796
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.