SCS-C001790
11-formamido-7βH-eudesm-5-ene
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
Phyllidia coelestis
(nudibranch)
Original source name: Phyllidiella pustulosa; Phyllidia coelestis
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Phyllidiidae
Genus
Phyllidia
Species
Phyllidia coelestis
Xidao Island
· -15-20 m
DOI:
10.3390/md17010056
· Marine Drugs
Phyllidiella pustulosa
(nudibranch)
Original source name: Phyllidiella pustulosa; Phyllidia coelestis
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
249.4 Da
Threshold ≤ 500
ALogP
3.67
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:
C[C@@H]1CCC[C@@]2(C)CC[C@@H](C(C)(C)NC=O)C=C12
InChIKey:
XJNGSVNNIXUPGR-IOASZLSFSA-N
InChI:
InChI=1S/C16H27NO/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)15(2,3)17-11-18/h10-13H,5-9H2,1-4H3,(H,17,18)/t12-,13-,16+/m1/s1
Calculated Properties
ALogP:
3.674 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001790
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.