NPASS Natural Product

Natural Product: NPC324144

Natural Product ID:	NPC324144
Common Name:	Rac-1,9,10-Trihydroxy-2-Methoxy-6-Methylaporphinium Trifluoroacetate
IUPAC Name:	2-methoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,9,10-triol;2,2,2-trifluoroacetate
Synonyms:
Molecular Formula:	C19H21NO4.C2HF3O2
Standard InCHIKey:	VFLFCPDJEDTJAC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H21NO4.C2HF3O2/c1-20(2)5-4-10-8-16(24-3)19(23)18-12-9-15(22)14(21)7-11(12)6-13(20)17(10)18;3-2(4,5)1(6)7/h7-9,13H,4-6H2,1-3H3,(H2-,21,22,23);(H,6,7)
Canonical SMILES:	OC(=O)C(F)(F)F.COc1cc2CC[N+](C3c2c(c1[O-])c1cc(O)c(cc1C3)O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO16026	Gnetum montanum	Species	Gnetaceae	Eukaryota	leaves	Guangxi Province, China	2000-JAN	PMID[22040053]
NPO16026	Gnetum montanum	Species	Gnetaceae	Eukaryota	Leaves			PMID[22040053]

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1548	Organism	Pseudomonas aeruginosa PAO1	Pseudomonas aeruginosa PAO1	GI	=	59	%	22040053

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC324144 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	228
0.1-0.2	1185
0.2-0.3	3980
0.3-0.4	8753
0.4-0.5	3402
0.5-0.6	7795
0.6-0.7	4548
0.7-0.8	638
0.8-0.85	157
0.85-0.9	110
0.9-0.95	69
0.95-1	24

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8506	High Similarity	NPC78284
0.8521	High Similarity	NPC220961
0.8535	High Similarity	NPC219162
0.8535	High Similarity	NPC92541
0.8535	High Similarity	NPC207824

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC324144 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	720
0.2-0.3	935
0.3-0.4	1883
0.4-0.5	2604
0.5-0.6	1798
0.6-0.7	830
0.7-0.8	169
0.8-0.85	31
0.85-0.9	7
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7035	Intermediate Similarity	NPD824	Approved
0.7037	Intermediate Similarity	NPD7262	Phase 1
0.7037	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD3620	Phase 2
0.7041	Intermediate Similarity	NPD7213	Phase 3

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID324144 OpenBabel06191716172D 31 33 0 0 1 0 0 0 0 0999 V2000 5.5815 -6.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -5.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4062 -4.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -5.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 -5.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 -2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -3.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -4.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -3.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 -4.6146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3539 -4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -3.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 -1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -3.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 -3.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 -5.0870 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5219 -5.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -3.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -1.6979 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7049 -0.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3658 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3936 -1.4583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 -2.3003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3658 -0.4861 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 -2.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M CHG 2 20 1 23 -1 M END $$$$

External Identifiers

PubChem CID	57394258
ChEMBL	CHEMBL1923423
ZINC

Physicochemical Properties

Molecular Weight:	327.15
ALogP:	-2.7266
MLogP:	3
XLogP:	0.918
# Rotatable Bonds:	7
Polar Surface Area:	72.75
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs