NPASS Natural Product

Natural Product: NPC223579

Natural Product ID:	NPC223579
Common Name:	5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-7-Methoxychromen-4-One
IUPAC Name:	5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
Synonyms:	NSC-195196
Molecular Formula:	C17H14O6
Standard InCHIKey:	UDBHJDTXPDRDNS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,18-19H,1-2H3
Canonical SMILES:	COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10383	Viguiera hypochlora	Species	Asteraceae	Eukaryota	UNPD*
NPO10438	Tanacetum nubigenum	Species	Asteraceae	Eukaryota	UNPD*
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	TM-MC*
NPO13182	Achillea wilhelmsii	Species	Asteraceae	Eukaryota	UNPD*
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	TCM_Taiwan*
NPO15361	Alnus japonica	Species	Betulaceae	Eukaryota	TCM_Taiwan*
NPO15361	Alnus japonica	Species	Betulaceae	Eukaryota	TCMID*
NPO15966	Sassafras officinalis	Species	Lauraceae	Eukaryota	UNPD*
NPO16254	Backhousia angustifolia	Species	Myrtaceae	Eukaryota	UNPD*
NPO16377	Juniperus ashei	Species	Cupressaceae	Eukaryota	UNPD*

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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
NPT91	Cell Line	KB	Homo sapiens	ED50	=	19	ug/ml	469554

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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 NPC223579 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	306
0.1-0.2	1264
0.2-0.3	2830
0.3-0.4	6870
0.4-0.5	6007
0.5-0.6	2290
0.6-0.7	3388
0.7-0.8	4105
0.8-0.85	1694
0.85-0.9	1400
0.9-0.95	573
0.95-1	162

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Similarity Score	Similarity Level	Natural Product ID
0.9463	High Similarity	NPC195796
0.9463	High Similarity	NPC255106
0.9463	High Similarity	NPC55619
0.9463	High Similarity	NPC13858
0.9463	High Similarity	NPC200388

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 NPC223579 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	331
0.1-0.2	880
0.2-0.3	1624
0.3-0.4	2636
0.4-0.5	1856
0.5-0.6	1096
0.6-0.7	538
0.7-0.8	138
0.8-0.85	34
0.85-0.9	18
0.9-0.95	6
0.95-1	4

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7	Intermediate Similarity	NPD2296	Approved
0.7006	Intermediate Similarity	NPD4060	Phase 1
0.7006	Intermediate Similarity	NPD7458	Discontinued
0.7013	Intermediate Similarity	NPD2861	Phase 2
0.7018	Intermediate Similarity	NPD6971	Discontinued

Showing 1 to 5 of 200 entries

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Structure

CID223579 OpenBabel06191716022D 23 25 0 0 0 0 0 0 0 0999 V2000 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 -2.5981 -1.5000 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 2.5981 1.5000 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 -0.8660 1.5000 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 2.5981 0.5000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -0.8660 0.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 14 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 10 1 0 0 0 0 7 16 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5320496
ChEMBL	CHEMBL483424
ZINC

Physicochemical Properties

Molecular Weight:	314.08
ALogP:	-1.5278
MLogP:	2.67
XLogP:	1.642
# Rotatable Bonds:	7
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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