NPASS Natural Product

Natural Product: NPC225624

Natural Product ID:	NPC225624
Common Name:	Irisone B
IUPAC Name:	9-hydroxy-7-(2-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Synonyms:	Irisone B
Molecular Formula:	C16H10O6
Standard InCHIKey:	ITRQVDOUFMSYII-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H10O6/c17-10-4-2-1-3-8(10)9-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(9)18/h1-6,17,19H,7H2
Canonical SMILES:	Oc1ccccc1c1coc2c(c1=O)c(O)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	Isolation Part	Collection Location	Collection Time	Reference
NPO14556	Iris missouriensis	Species	Iridaceae	Eukaryota				PMID[3655793]
NPO21107	Bassia scoparia	Species	Chenopodiaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	ED50	>	50	ug/ml	3655793

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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 NPC225624 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	327
0.1-0.2	1317
0.2-0.3	2661
0.3-0.4	6420
0.4-0.5	6569
0.5-0.6	2579
0.6-0.7	3576
0.7-0.8	4595
0.8-0.85	1658
0.85-0.9	999
0.9-0.95	177
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.8987	High Similarity	NPC258644
0.8987	High Similarity	NPC472914
0.8987	High Similarity	NPC474836
0.8987	High Similarity	NPC245758
0.8987	High Similarity	NPC222814

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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 NPC225624 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	333
0.1-0.2	869
0.2-0.3	1721
0.3-0.4	2738
0.4-0.5	1898
0.5-0.6	1042
0.6-0.7	396
0.7-0.8	123
0.8-0.85	27
0.85-0.9	12
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6828	Remote Similarity	NPD7549	Discontinued
0.6832	Remote Similarity	NPD2861	Phase 2
0.6832	Remote Similarity	NPD3018	Phase 2
0.6835	Remote Similarity	NPD9717	Approved
0.6836	Remote Similarity	NPD4288	Approved

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Structure

CID225624 OpenBabel06191716022D 22 25 0 0 0 0 0 0 0 0999 V2000 7.0132 -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 6.1472 0.3090 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 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 5.2812 -1.1910 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 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 1.8171 -0.1910 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 4.4152 -1.6910 0.0000 O 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 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 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 2 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5387194
ChEMBL	CHEMBL443974
ZINC

Physicochemical Properties

Molecular Weight:	298.05
ALogP:	-1.89
MLogP:	2.56
XLogP:	1.725
# Rotatable Bonds:	3
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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