NPASS Natural Product

Natural Product: NPC208170

Natural Product ID:	NPC208170
Common Name:	(1R,4S,7S,9As)-4-Furan-3-Yl-1,7-Dimethyl-Octahydro-Quinolizine
IUPAC Name:	(1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
Synonyms:
Molecular Formula:	C15H23NO
Standard InCHIKey:	VACYOTYBTLYIEB-NEBZKDRISA-N
Standard InCHI:	InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-/m0/s1
Canonical SMILES:	C[C@H]1CC[C@@H]2N(C1)[C@@H](CC[C@H]2C)c1ccoc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33085	nuphar pumilum	Species	Nymphaeaceae	Eukaryota	Rhizomes			PMID[14643343]

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Cell Line	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT319	Cell Line	B16	Mus musculus	Inhibition	=	14	%	25127165
NPT319	Cell Line	B16	Mus musculus	Inhibition	=	-5.1	%	25127165
NPT319	Cell Line	B16	Mus musculus	Inhibition	=	19.1	%	25127165
NPT319	Cell Line	B16	Mus musculus	Inhibition	=	28.5	%	22742761

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC208170 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	155
0.1-0.2	926
0.2-0.3	4035
0.3-0.4	8939
0.4-0.5	9478
0.5-0.6	6763
0.6-0.7	551
0.7-0.8	32
0.8-0.85	6
0.85-0.9	0
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6429	Remote Similarity	NPC473004
0.6429	Remote Similarity	NPC97740
0.6429	Remote Similarity	NPC471545
0.6433	Remote Similarity	NPC35345
0.6433	Remote Similarity	NPC170604

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC208170 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	149
0.1-0.2	558
0.2-0.3	997
0.3-0.4	2129
0.4-0.5	3156
0.5-0.6	1873
0.6-0.7	290
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6149	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3374	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD5914	Approved
0.6154	Remote Similarity	NPD7193	Clinical (unspecified phase)
0.6158	Remote Similarity	NPD2163	Approved

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Structure

External Identifiers

PubChem CID	442525
ChEMBL	CHEMBL140758
ZINC

Physicochemical Properties

Molecular Weight:	233.18
ALogP:	-0.0281
MLogP:	2.89
XLogP:	2.956
# Rotatable Bonds:	3
Polar Surface Area:	16.38
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	17

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