NPASS Natural Product

Natural Product: NPC126859

Natural Product ID:	NPC126859
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H27NO
Standard InCHIKey:	ZQHYKVKNPWDQSL-KNXBSLHKSA-N
Standard InCHI:	InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1
Canonical SMILES:	Oc1ccc2c(c1)[C@]1(C)CCN([C@H](C2)[C@@H]1C)CCc1ccccc1
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
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
Ki	3
Others	1

Activity Type	# Activity
Individual Protein	1
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	0.2	nM	1322987
NPT2	Others	Unspecified		Ki	=	61.7	nM	1322987
NPT2	Others	Unspecified		Ki	=	1880	nM	1322987
NPT2	Others	Unspecified		Ratio	=	30.5		1322987

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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 NPC126859 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	185
0.1-0.2	1104
0.2-0.3	3050
0.3-0.4	7669
0.4-0.5	6656
0.5-0.6	9339
0.6-0.7	2474
0.7-0.8	400
0.8-0.85	4
0.85-0.9	1
0.9-0.95	1
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.7293	Intermediate Similarity	NPC247858
0.7293	Intermediate Similarity	NPC474358
0.7293	Intermediate Similarity	NPC154511
0.7293	Intermediate Similarity	NPC137496
0.7293	Intermediate Similarity	NPC257540

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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 NPC126859 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	162
0.1-0.2	695
0.2-0.3	812
0.3-0.4	1611
0.4-0.5	2880
0.5-0.6	1998
0.6-0.7	823
0.7-0.8	140
0.8-0.85	19
0.85-0.9	8
0.9-0.95	4
0.95-1	9

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6929	Remote Similarity	NPD7249	Approved
0.6929	Remote Similarity	NPD7250	Approved
0.6934	Remote Similarity	NPD316	Approved
0.6939	Remote Similarity	NPD4097	Suspended
0.6948	Remote Similarity	NPD6090	Discontinued

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Structure

CID126859 OpenBabel06191715482D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.7711 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -1.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 0.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3136 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 -0.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5428 0.8906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 0.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 6 0 0 0 18 20 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 14 1 1 0 0 0 21 23 1 0 0 0 0 22 2 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	443405
ChEMBL	CHEMBL316632
ZINC

Physicochemical Properties

Molecular Weight:	321.21
ALogP:	0.5049
MLogP:	3.66
XLogP:	6.578
# Rotatable Bonds:	6
Polar Surface Area:	23.47
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	24

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