NPASS Natural Product

Natural Product: NPC314100

Natural Product ID:	NPC314100
Common Name:	(6R)-6-[(5S)-6,6-Dimethyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-6-Ium-5-Yl]-6H-Furo[3,4-G][1,3]Benzodioxol-8-One
IUPAC Name:	(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
Synonyms:
Molecular Formula:	C21H20NO6
Standard InCHIKey:	WDIQXKYUSINZME-RBUKOAKNSA-N
Standard InCHI:	InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1
Canonical SMILES:	O=C1O[C@H](c2c1c1OCOc1cc2)[C@@H]1c2cc3OCOc3cc2CC[N+]1(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
NPO24584	Corydalis bungeana	Species	Papaveraceae	Eukaryota				TCMID*

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Potency	7

Activity Type	# Activity
Cell Line	1
Individual Protein	6

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency	756.9	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	5972.8	nM	PubChem BioAssay data set
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	37933	nM	PubChem BioAssay data set
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	5.3	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	8436.8	nM	PubChem BioAssay data set
NPT71	Cell Line	HEK293	Homo sapiens	Potency	651	nM	PubChem BioAssay data set

Showing 1 to 6 of 6 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 NPC314100 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	249
0.1-0.2	1185
0.2-0.3	3021
0.3-0.4	7566
0.4-0.5	5151
0.5-0.6	6035
0.6-0.7	6973
0.7-0.8	656
0.8-0.85	30
0.85-0.9	9
0.9-0.95	1
0.95-1	13

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7474	Intermediate Similarity	NPC241055
0.7474	Intermediate Similarity	NPC149285
0.7474	Intermediate Similarity	NPC470879
0.7475	Intermediate Similarity	NPC5374
0.7487	Intermediate Similarity	NPC473531

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 NPC314100 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	191
0.1-0.2	656
0.2-0.3	960
0.3-0.4	2077
0.4-0.5	2573
0.5-0.6	1855
0.6-0.7	735
0.7-0.8	110
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.681	Remote Similarity	NPD7810	Phase 3
0.681	Remote Similarity	NPD7811	Phase 3
0.681	Remote Similarity	NPD7565	Approved
0.6813	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD6029	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID314100 OpenBabel06191716122D 28 33 0 0 1 0 0 0 0 0999 V2000 -0.0294 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -3.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4563 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3849 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 -1.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 0.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 1.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2653 -0.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 22 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 13 1 6 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 12 1 1 0 0 0 19 28 1 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 M CHG 1 22 1 M END $$$$

External Identifiers

PubChem CID	104872
ChEMBL	CHEMBL515679
ZINC

Physicochemical Properties

Molecular Weight:	382.13
ALogP:	-1.7694
MLogP:	3
XLogP:	2.313
# Rotatable Bonds:	3
Polar Surface Area:	63.22
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	28

Download Data

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