NPASS Natural Product

Natural Product: NPC210597

Natural Product ID:	NPC210597
Common Name:	Echinoisoflavanone
IUPAC Name:	3-[2,4-dimethoxy-3-(3-methylbut-2-en-2-yl)phenyl]-3,5,7-trihydroxy-2H-chromen-4-one
Synonyms:	Echinoisoflavanone
Molecular Formula:	C22H24O7
Standard InCHIKey:	VNIXCOZHVDVADB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H24O7/c1-11(2)12(3)18-16(27-4)7-6-14(20(18)28-5)22(26)10-29-17-9-13(23)8-15(24)19(17)21(22)25/h6-9,23-24,26H,10H2,1-5H3
Canonical SMILES:	COc1ccc(c(c1C(=C(C)C)C)OC)C1(O)COc2c(C1=O)c(O)cc(c2)O
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	Reference
NPO3544	Sophora mollis	Species	Fabaceae	Eukaryota	roots	PMID[19572738]
NPO6320	Echinosophora koreensis	Species	Fabaceae	Eukaryota		HerDing*
NPO6320	Echinosophora koreensis	Species	Fabaceae	Eukaryota		TCMID*

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Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1161	Cell Line	CHO	Cricetulus griseus	IC50	=	218300	nM	19572738
NPT2	Others	Unspecified		Ratio IC50	=	5		19572738
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	42100	nM	19572738

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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 NPC210597 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	279
0.1-0.2	1130
0.2-0.3	2141
0.3-0.4	5233
0.4-0.5	7430
0.5-0.6	3195
0.6-0.7	3518
0.7-0.8	4115
0.8-0.85	1727
0.85-0.9	1582
0.9-0.95	496
0.95-1	43

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Similarity Score	Similarity Level	Natural Product ID
0.9221	High Similarity	NPC470183
0.9221	High Similarity	NPC471976
0.9221	High Similarity	NPC282009
0.9226	High Similarity	NPC219861
0.9226	High Similarity	NPC474150

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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 NPC210597 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	296
0.1-0.2	856
0.2-0.3	1465
0.3-0.4	2450
0.4-0.5	2100
0.5-0.6	1189
0.6-0.7	544
0.7-0.8	198
0.8-0.85	34
0.85-0.9	24
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7208	Intermediate Similarity	NPD2861	Phase 2
0.7219	Intermediate Similarity	NPD1608	Approved
0.7219	Intermediate Similarity	NPD5761	Phase 2
0.7219	Intermediate Similarity	NPD5760	Phase 2
0.7219	Intermediate Similarity	NPD3972	Approved

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Structure

CID210597 OpenBabel06191716002D 29 31 0 0 1 0 0 0 0 0999 V2000 -2.1213 2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -1.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 22 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45270698
ChEMBL	CHEMBL565053
ZINC

Physicochemical Properties

Molecular Weight:	400.15
ALogP:	-0.1731
MLogP:	3.11
XLogP:	1.616
# Rotatable Bonds:	12
Polar Surface Area:	105.45
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	29

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