NPASS Natural Product

Natural Product: NPC3188

Natural Product ID:	NPC3188
Common Name:	(E)-5,7-Dihydroxy-3-(4'-Hydroxybenzylidene)-6-Methylchroman-4-One
IUPAC Name:	(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-6-methylchromen-4-one
Synonyms:
Molecular Formula:	C17H14O5
Standard InCHIKey:	QQNUVAQAOFSXSN-IZZDOVSWSA-N
Standard InCHI:	InChI=1S/C17H14O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-7,18-20H,8H2,1H3/b11-6+
Canonical SMILES:	Oc1ccc(cc1)/C=C/1COc2c(C1=O)c(O)c(c(c2)O)C
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
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota	rhizomes			PMID[19757853]
NPO26741	Anemarrhena asphodeloides	Species	Asparagaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	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
NPT520	Cell Line	3T3-L1	Mus musculus	IC50	>	100000	nM	19757853

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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 NPC3188 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	244
0.1-0.2	1206
0.2-0.3	2421
0.3-0.4	5884
0.4-0.5	7237
0.5-0.6	2494
0.6-0.7	4157
0.7-0.8	3828
0.8-0.85	1519
0.85-0.9	1155
0.9-0.95	534
0.95-1	210

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Similarity Score	Similarity Level	Natural Product ID
0.95	High Similarity	NPC87486
0.95	High Similarity	NPC110776
0.95	High Similarity	NPC271590
0.9504	High Similarity	NPC283234
0.9504	High Similarity	NPC296998

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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 NPC3188 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	923
0.2-0.3	1399
0.3-0.4	2364
0.4-0.5	2138
0.5-0.6	1289
0.6-0.7	539
0.7-0.8	169
0.8-0.85	47
0.85-0.9	15
0.9-0.95	11
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7172	Intermediate Similarity	NPD1535	Discovery
0.7176	Intermediate Similarity	NPD7177	Discontinued
0.7176	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD6279	Approved
0.7178	Intermediate Similarity	NPD6280	Approved

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Structure

CID3188 OpenBabel06191715322D 22 24 0 0 0 0 0 0 0 0999 V2000 -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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 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 0.8660 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 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 4.3301 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 -0.8660 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44557156
ChEMBL	CHEMBL1078177
ZINC

Physicochemical Properties

Molecular Weight:	298.08
ALogP:	-0.873
MLogP:	2.78
XLogP:	1.646
# Rotatable Bonds:	5
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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