SCS-C005565
kanaphthalene A
Pathway: Terpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Menella kanisa
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
Menella kanisa
Beibu Gulf
DOI:
10.1007/s10600-018-2349-4
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
364.5 Da
Threshold ≤ 500
ALogP
0.78
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32N2O4
Molecular Weight:
364.4860 Da
SMILES:
C=C1CC[C@H]2C=CCC[C@]2(C)[C@@]1(O)/C(=C\CC(=O)NCC(N)CO)CO
InChIKey:
ZDLOBZYSKIRZDJ-NIYBPIFESA-N
InChI:
InChI=1S/C20H32N2O4/c1-14-6-7-15-5-3-4-10-19(15,2)20(14,26)16(12-23)8-9-18(25)22-11-17(21)13-24/h3,5,8,15,17,23-24,26H,1,4,6-7,9-13,21H2,2H3,(H,22,25)/b16-8-/t15-,17?,19+,20+/m1/s1
Calculated Properties
ALogP:
0.785 lipophilicity
TPSA:
115.81 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005565
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.