SCS-C005209
malonganenone P
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole alkaloids
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
Echinogorgia pseudosassapo
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia pseudosassapo
Daya Bay
DOI:
10.3390/md12020672
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
468.6 Da
Threshold ≤ 500
ALogP
5.16
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H40N4O3
Molecular Weight:
468.6420 Da
SMILES:
CNC(=O)c1c(N(C)C=O)ncn1C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC(=O)C=C(C)C
InChIKey:
AADCTXISQBRNJN-BATZEAFXSA-N
InChI:
InChI=1S/C27H40N4O3/c1-20(2)16-24(33)17-23(5)13-9-11-21(3)10-8-12-22(4)14-15-31-18-29-26(30(7)19-32)25(31)27(34)28-6/h10,13-14,16,18-19H,8-9,11-12,15,17H2,1-7H3,(H,28,34)/b21-10+,22-14+,23-13-
Calculated Properties
ALogP:
5.160 lipophilicity
TPSA:
84.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
14
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4815 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005209
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.