NPASS Natural Product

Natural Product: NPC6407

Natural Product ID:	NPC6407
Common Name:	5-Hydroxy-4',7-Dimethoxy-Dihydroflavone
IUPAC Name:	5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C17H16O5
Standard InCHIKey:	CKEXCBVNKRHAMX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3
Canonical SMILES:	COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)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
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	TM-MC*
NPO6544	Carpesium longifolium	Species	Asteraceae	Eukaryota	PMID[14695795]
NPO8788	Renealmia nicolaioides	Species	Zingiberaceae	Eukaryota	PMID[12444686]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	200	ug/ml	14695795
NPT440	Individual Protein	Quinone oxidoreductase	Mus musculus	CD	>	10	ug/ml	12444686
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	200	ug/ml	14695795

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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 NPC6407 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	234
0.1-0.2	1082
0.2-0.3	2158
0.3-0.4	5464
0.4-0.5	7875
0.5-0.6	2513
0.6-0.7	3928
0.7-0.8	4075
0.8-0.85	1563
0.85-0.9	1256
0.9-0.95	556
0.95-1	185

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Similarity Score	Similarity Level	Natural Product ID
0.9489	High Similarity	NPC303633
0.9489	High Similarity	NPC96565
0.9489	High Similarity	NPC216978
0.9489	High Similarity	NPC301217
0.9489	High Similarity	NPC53181

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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 NPC6407 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	249
0.1-0.2	873
0.2-0.3	1336
0.3-0.4	2315
0.4-0.5	2213
0.5-0.6	1307
0.6-0.7	609
0.7-0.8	179
0.8-0.85	48
0.85-0.9	19
0.9-0.95	10
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7178	Intermediate Similarity	NPD8455	Phase 2
0.7179	Intermediate Similarity	NPD7003	Approved
0.7186	Intermediate Similarity	NPD6808	Phase 2
0.719	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD1876	Approved

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Structure

CID6407 OpenBabel06191715332D 22 24 0 0 1 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 -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 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 -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 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 -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 0.8660 -0.5000 0.0000 C 0 0 3 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 -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 4.3301 1.5000 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	321346
ChEMBL	CHEMBL462909
ZINC

Physicochemical Properties

Molecular Weight:	300.10
ALogP:	-0.9974
MLogP:	2.78
XLogP:	1.935
# Rotatable Bonds:	6
Polar Surface Area:	64.99
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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