NPASS Natural Product

Natural Product: NPC153620

Natural Product ID:	NPC153620
Common Name:	[(1R,2S)-1-(1,3-Benzodioxol-5-Yl)-2-Methyl-3-Oxobutyl] 3,4-Dimethoxybenzoate
IUPAC Name:	[(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate
Synonyms:
Molecular Formula:	C21H22O7
Standard InCHIKey:	QOWUMGSABYJQDH-MPBGBICISA-N
Standard InCHI:	InChI=1S/C21H22O7/c1-12(13(2)22)20(14-5-8-17-19(9-14)27-11-26-17)28-21(23)15-6-7-16(24-3)18(10-15)25-4/h5-10,12,20H,11H2,1-4H3/t12-,20-/m1/s1
Canonical SMILES:	COc1cc(ccc1OC)C(=O)O[C@H]([C@@H](C(=O)C)C)c1ccc2c(c1)OCO2
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
NPO19979	Schisandra glaucescens	Species	Schisandraceae	Eukaryota	fruit			PMID[24927000]
NPO29191	Schisandra neglecta	Species	Schisandraceae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Individual Protein	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	58.3	%	24927000
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	65.4	%	24927000
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	68.9	%	24927000
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	66.8	%	24927000

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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 NPC153620 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	270
0.1-0.2	1106
0.2-0.3	2110
0.3-0.4	4748
0.4-0.5	7432
0.5-0.6	3871
0.6-0.7	4145
0.7-0.8	6438
0.8-0.85	668
0.85-0.9	92
0.9-0.95	7
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8354	Intermediate Similarity	NPC203020
0.8354	Intermediate Similarity	NPC298093
0.8354	Intermediate Similarity	NPC285973
0.8354	Intermediate Similarity	NPC474770
0.8354	Intermediate Similarity	NPC225624

Showing 1 to 5 of 200 entries

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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 NPC153620 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	864
0.2-0.3	1451
0.3-0.4	2460
0.4-0.5	2113
0.5-0.6	1253
0.6-0.7	580
0.7-0.8	165
0.8-0.85	6
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6898	Remote Similarity	NPD6781	Approved
0.6898	Remote Similarity	NPD6782	Approved
0.6898	Remote Similarity	NPD6780	Approved
0.6898	Remote Similarity	NPD6777	Approved
0.6898	Remote Similarity	NPD6778	Approved

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Structure

CID153620 OpenBabel06191715522D 28 30 0 0 1 0 0 0 0 0999 V2000 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 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 4.4152 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 1 1 1 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 6 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	23251225
ChEMBL	CHEMBL3290504
ZINC

Physicochemical Properties

Molecular Weight:	386.14
ALogP:	-0.5069
MLogP:	3
XLogP:	2.915
# Rotatable Bonds:	12
Polar Surface Area:	80.29
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	28

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