NPASS Natural Product

Natural Product: NPC104353

Natural Product ID:	NPC104353
Common Name:	Bifendate
IUPAC Name:	methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
Synonyms:	Bifendate
Molecular Formula:	C20H18O10
Standard InCHIKey:	JMZOMFYRADAWOG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
Canonical SMILES:	COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)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
NPO24886	Hedysarum multijugum maxim	Species	Fabaceae	Eukaryota				TCMSP*
NPO29698	Imperatae rhizoma	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
IC50	2
Others	8

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Organism	5
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	100000	nM	22429509
NPT2	Others	Unspecified		IC50	>	100000	nM	22429509
NPT2	Others	Unspecified		FC	=	1.2		22429509
NPT2	Others	Unspecified		Survival	=	40.3	%	24602900
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	FC	=	2.26		22266841
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	FC	=	1.56		22266841
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	20.98	%	22019226
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	44.58	%	22019226
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	50.62	%	22019226
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	1.2		22405646

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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 NPC104353 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	320
0.1-0.2	1322
0.2-0.3	2548
0.3-0.4	6278
0.4-0.5	6962
0.5-0.6	2650
0.6-0.7	4700
0.7-0.8	5471
0.8-0.85	507
0.85-0.9	116
0.9-0.95	14
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8387	Intermediate Similarity	NPC174512
0.8397	Intermediate Similarity	NPC29056
0.8397	Intermediate Similarity	NPC164082
0.8408	Intermediate Similarity	NPC126405
0.8408	Intermediate Similarity	NPC297271

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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 NPC104353 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	327
0.1-0.2	926
0.2-0.3	1664
0.3-0.4	2759
0.4-0.5	1950
0.5-0.6	995
0.6-0.7	415
0.7-0.8	110
0.8-0.85	14
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6708	Remote Similarity	NPD1613	Approved
0.6717	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6717	Remote Similarity	NPD7783	Phase 2
0.6718	Remote Similarity	NPD7999	Approved
0.6722	Remote Similarity	NPD7893	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID104353 OpenBabel06191715452D 30 33 0 0 0 0 0 0 0 0999 V2000 -5.2451 1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -4.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 0.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -2.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 0.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -2.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 1.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -3.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -1.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -0.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -1.8988 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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	108213
ChEMBL	CHEMBL105184
ZINC

Physicochemical Properties

Molecular Weight:	418.09
ALogP:	-0.6866
MLogP:	2.56
XLogP:	1.066
# Rotatable Bonds:	11
Polar Surface Area:	107.98
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	30

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