NPASS Natural Product

Natural Product: NPC222830

Natural Product ID:	NPC222830
Common Name:	5,7-Dihydroxy-2-(2-Hydroxyphenyl)-8-Methoxychromen-4-One
IUPAC Name:	5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxychromen-4-one
Synonyms:
Molecular Formula:	C16H12O6
Standard InCHIKey:	XCBMYKIKEHGYAR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-4-2-3-5-9(8)17/h2-7,17-18,20H,1H3
Canonical SMILES:	COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	TCMID*
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	TCMID*
NPO28300	Sorbaria arborea	Species	Rosaceae	Eukaryota	TCMID*
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	TCMID*
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	TCMID*
NPO29668	Oroxyli semen	NA	NA	NA	TCMSP*
NPO29677	Scutellariae barbatae herba	NA	NA	NA	TCMSP*
NPO31378	Scutellaria balcalensis	Species	Lamiaceae	Eukaryota	TCM_Taiwan*
NPO4014	Erigeron breviscapus	Species	Asteraceae	Eukaryota	TCMID*
NPO6473.1	Perilla frutescens var. acuta	Varieties	Lamiaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1380	Individual Protein	Avian myoblastosis virus polyprotein II	Avian myeloblastosis virus	Inhibition	=	8.5	%	10.1007/s00044-011-9570-z

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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 NPC222830 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	318
0.1-0.2	1295
0.2-0.3	3014
0.3-0.4	7108
0.4-0.5	5632
0.5-0.6	2372
0.6-0.7	3515
0.7-0.8	4020
0.8-0.85	1757
0.85-0.9	1122
0.9-0.95	508
0.95-1	228

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Similarity Score	Similarity Level	Natural Product ID
0.9533	High Similarity	NPC191146
0.9533	High Similarity	NPC100916
0.9533	High Similarity	NPC55619
0.9533	High Similarity	NPC200388
0.9533	High Similarity	NPC268161

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 NPC222830 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	343
0.1-0.2	898
0.2-0.3	1707
0.3-0.4	2679
0.4-0.5	1791
0.5-0.6	1058
0.6-0.7	494
0.7-0.8	135
0.8-0.85	33
0.85-0.9	17
0.9-0.95	5
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6962	Remote Similarity	NPD1296	Phase 2
0.697	Remote Similarity	NPD2354	Approved
0.6977	Remote Similarity	NPD2296	Approved
0.698	Remote Similarity	NPD9493	Approved
0.6981	Remote Similarity	NPD1558	Phase 1

Showing 1 to 5 of 200 entries

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Structure

CID222830 OpenBabel06191716012D 22 24 0 0 0 0 0 0 0 0999 V2000 -2.5981 -1.5000 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 3.4641 -1.0000 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 2.5981 -1.5000 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 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 1.7321 -1.0000 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 -2.5981 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 -1.7321 -0.0000 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 -1.5000 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 -1.7321 -1.0000 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 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 2 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5321205
ChEMBL	CHEMBL2235250
ZINC

Physicochemical Properties

Molecular Weight:	300.06
ALogP:	-1.9363
MLogP:	2.56
XLogP:	1.334
# Rotatable Bonds:	6
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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