NPASS Natural Product

Natural Product: NPC57211

Natural Product ID:	NPC57211
Common Name:	Irisflorentin
IUPAC Name:	9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Synonyms:	Irisflorentin
Molecular Formula:	C20H18O8
Standard InCHIKey:	RISXUTCDCPHJFQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3
Canonical SMILES:	COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13012	Iris dichotoma	Species	Iridaceae	Eukaryota	UNPD*
NPO13012	Iris dichotoma	Species	Iridaceae	Eukaryota	HerDing*
NPO13012	Iris dichotoma	Species	Iridaceae	Eukaryota	TCMID*
NPO1859	Lantana camara	Species	Verbenaceae	Eukaryota	UNPD*
NPO21903	Belamcandae rhizome	NA	NA	NA	TCMSP*
NPO2566	Nocardiopsaceae	Species	Nocardiopsaceae	Bacteria	UNPD*
NPO2781	Iris kumaonensis	Species	Tarachodidae	Eukaryota	UNPD*
NPO29634	Iridis tectori rhizoma	NA	NA	NA	TCMSP*
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	TCM_Taiwan*
NPO30734	Belamcanda chinensis	Species	Iridaceae	Eukaryota	HerDing*

Showing 1 to 10 of 18 entries

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	1
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	0	%	3379415
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	50.3	nM	15787436

Showing 1 to 2 of 2 entries

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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 NPC57211 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	332
0.1-0.2	1292
0.2-0.3	2633
0.3-0.4	6538
0.4-0.5	6671
0.5-0.6	2689
0.6-0.7	4033
0.7-0.8	4727
0.8-0.85	1443
0.85-0.9	468
0.9-0.95	56
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8704	High Similarity	NPC45618
0.8704	High Similarity	NPC58716
0.8704	High Similarity	NPC146792
0.8704	High Similarity	NPC167479
0.8704	High Similarity	NPC229729

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 NPC57211 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	326
0.1-0.2	921
0.2-0.3	1673
0.3-0.4	2762
0.4-0.5	1946
0.5-0.6	996
0.6-0.7	382
0.7-0.8	125
0.8-0.85	25
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6772	Remote Similarity	NPD1019	Discontinued
0.6772	Remote Similarity	NPD6213	Phase 3
0.6774	Remote Similarity	NPD8150	Discontinued
0.6782	Remote Similarity	NPD8455	Phase 2
0.6798	Remote Similarity	NPD6808	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID57211 OpenBabel06191715392D 28 31 0 0 0 0 0 0 0 0999 V2000 -5.2812 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -0.3090 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 -4.4152 -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 -5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 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 -6.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 0.1910 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 -2.6831 -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 0 0 0 0 0 0 0 0 0 0 -7.0132 1.1910 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 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 2.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 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 -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 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	170569
ChEMBL	CHEMBL487216
ZINC

Physicochemical Properties

Molecular Weight:	386.10
ALogP:	-1.1766
MLogP:	2.78
XLogP:	1.664
# Rotatable Bonds:	9
Polar Surface Area:	81.68
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	28

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