NPASS Natural Product

Natural Product: NPC201713

Natural Product ID:	NPC201713
Common Name:	Trimethidinium Methosulfate
IUPAC Name:	methyl sulfate;trimethyl-[3-(3,5,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium
Synonyms:	Methocamphone Methylsulfate; Trimethidinium Methosulfate; Trimethidinium Methosulphate
Molecular Formula:	C17H36N2.2CH4O4S
Standard InCHIKey:	ZOSQTCOGKFRDET-UHFFFAOYSA-L
Standard InCHI:	InChI=1S/C17H36N2.2CH4O4S/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6;21-5-6(2,3)4/h15H,8-14H2,1-7H3;21H3,(H,2,3,4)/q+2;;/p-2
Canonical SMILES:	C[N+](CCC[N+]1(C)CC2CCC(C1)(C2(C)C)C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO16755	Saposhnikovia divaricata	Species	Apiaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		9441.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33498.3	nM	PubChem BioAssay data set

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 NPC201713 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	229
0.1-0.2	16180
0.2-0.3	11725
0.3-0.4	2410
0.4-0.5	279
0.5-0.6	48
0.6-0.7	17
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7119	Intermediate Similarity	NPC21781
0.6667	Remote Similarity	NPC53276
0.6562	Remote Similarity	NPC469970
0.6379	Remote Similarity	NPC472828
0.6324	Remote Similarity	NPC473442
0.6324	Remote Similarity	NPC120167
0.6269	Remote Similarity	NPC271640
0.6207	Remote Similarity	NPC243635
0.6207	Remote Similarity	NPC151004
0.6207	Remote Similarity	NPC228980
0.6176	Remote Similarity	NPC245223
0.6176	Remote Similarity	NPC124384
0.6154	Remote Similarity	NPC15231
0.6129	Remote Similarity	NPC231129
0.6078	Remote Similarity	NPC471575
0.6078	Remote Similarity	NPC471440
0.6032	Remote Similarity	NPC82919
0.6	Remote Similarity	NPC21773
0.5965	Remote Similarity	NPC153803
0.589	Remote Similarity	NPC7214
0.589	Remote Similarity	NPC25110
0.5833	Remote Similarity	NPC476904
0.5833	Remote Similarity	NPC475272
0.5789	Remote Similarity	NPC12035
0.5775	Remote Similarity	NPC265789
0.5769	Remote Similarity	NPC171639
0.5769	Remote Similarity	NPC153734
0.5753	Remote Similarity	NPC125828
0.5714	Remote Similarity	NPC181141
0.5672	Remote Similarity	NPC476559
0.5625	Remote Similarity	NPC472830

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC201713 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	4059
0.2-0.3	4000
0.3-0.4	808
0.4-0.5	112
0.5-0.6	30
0.6-0.7	6
0.7-0.8	4
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8113	Intermediate Similarity	NPD3712	Phase 3
0.8113	Intermediate Similarity	NPD3711	Phase 3
0.8039	Intermediate Similarity	NPD4834	Discontinued
0.7885	Intermediate Similarity	NPD5793	Discontinued
0.7778	Intermediate Similarity	NPD3727	Discontinued
0.7647	Intermediate Similarity	NPD5379	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD2701	Discontinued
0.6667	Remote Similarity	NPD4839	Approved
0.6207	Remote Similarity	NPD1822	Approved
0.6207	Remote Similarity	NPD1821	Approved
0.6207	Remote Similarity	NPD3722	Approved
0.6207	Remote Similarity	NPD1823	Approved
0.6207	Remote Similarity	NPD3721	Approved
0.5957	Remote Similarity	NPD5385	Approved
0.5957	Remote Similarity	NPD5384	Approved
0.5957	Remote Similarity	NPD2274	Approved
0.5957	Remote Similarity	NPD2275	Approved
0.5867	Remote Similarity	NPD7155	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD628	Phase 3
0.5806	Remote Similarity	NPD627	Approved
0.5806	Remote Similarity	NPD625	Approved
0.5806	Remote Similarity	NPD626	Phase 3
0.5745	Remote Similarity	NPD3734	Approved
0.5745	Remote Similarity	NPD2706	Approved
0.5745	Remote Similarity	NPD2705	Approved

Structure

CID201713 OpenBabel06191715592D 31 30 0 0 1 0 0 0 0 0999 V2000 7.2579 -1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -2.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 -0.4813 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3089 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -2.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4638 -1.6846 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4110 -1.6846 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 2.8880 -5.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -3.6297 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4813 -4.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -5.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -4.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -4.5923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6272 -2.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -0.4813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2205 -1.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -2.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1459 -1.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -1.4440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 31 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M CHG 4 18 1 19 1 21 -1 27 -1 M END $$$$

External Identifiers

PubChem CID	26483
ChEMBL	CHEMBL2107688
ZINC

Physicochemical Properties

Molecular Weight:	268.29
ALogP:	-1.5219
MLogP:	3.11
XLogP:	2.519
# Rotatable Bonds:	11
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	19

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