NPASS Natural Product

Natural Product: NPC68967

Natural Product ID:	NPC68967
Common Name:	Isoelaeocarpicine
IUPAC Name:	[(7S,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone
Synonyms:	Isoelaeocarpicine
Molecular Formula:	C16H21NO3
Standard InCHIKey:	KNWPAVJLJQWJMR-OSAQELSMSA-N
Standard InCHI:	InChI=1S/C16H21NO3/c1-10-4-2-6-12(18)14(10)16(20)15-11-5-3-8-17(11)9-7-13(15)19/h2,4,6,11,13,15,18-19H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1
Canonical SMILES:	O[C@H]1CCN2[C@@H]([C@H]1C(=O)c1c(C)cccc1O)CCC2
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
NPO3453	Elaeocarpus fuscoides	Species	Elaeocarpaceae	Eukaryota	Leaves			PMID[17451272]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT271	Individual Protein	Delta opioid receptor	Homo sapiens	IC50	=	35100	nM	20038618

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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 NPC68967 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	140
0.1-0.2	776
0.2-0.3	2069
0.3-0.4	6604
0.4-0.5	6440
0.5-0.6	9128
0.6-0.7	5479
0.7-0.8	249
0.8-0.85	0
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7055	Intermediate Similarity	NPC477409
0.7055	Intermediate Similarity	NPC103910
0.7059	Intermediate Similarity	NPC205167
0.7059	Intermediate Similarity	NPC204867
0.7059	Intermediate Similarity	NPC249274

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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 NPC68967 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	128
0.1-0.2	518
0.2-0.3	883
0.3-0.4	1716
0.4-0.5	2865
0.5-0.6	2152
0.6-0.7	795
0.7-0.8	104
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
0.6737	Remote Similarity	NPD4107	Approved
0.6739	Remote Similarity	NPD6040	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD7177	Discontinued
0.6744	Remote Similarity	NPD5977	Approved
0.6744	Remote Similarity	NPD5978	Approved

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Structure

External Identifiers

PubChem CID	44423024
ChEMBL	CHEMBL608811
ZINC

Physicochemical Properties

Molecular Weight:	275.15
ALogP:	-1.6155
MLogP:	2.78
XLogP:	2.299
# Rotatable Bonds:	5
Polar Surface Area:	60.77
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	20

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