NPASS Natural Product

Natural Product: NPC19694

Natural Product ID:	NPC19694
Common Name:	(2R)-2-[(1E,3E)-Penta-1,3-Dienyl]-2,3-Dihydro-1-Benzofuran-5,7-Diol
IUPAC Name:	(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol
Synonyms:
Molecular Formula:	C13H14O3
Standard InCHIKey:	WTFIFQXTQCYJKU-JWVODRKRSA-N
Standard InCHI:	InChI=1S/C13H14O3/c1-2-3-4-5-11-7-9-6-10(14)8-12(15)13(9)16-11/h2-6,8,11,14-15H,7H2,1H3/b3-2+,5-4+/t11-/m0/s1
Canonical SMILES:	C/C=C/C=C/[C@H]1Cc2c(O1)c(O)cc(c2)O
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
NPO12016	Aphis pinicola	Species	Aphididae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
GI50	57
Potency	10

Activity Type	# Activity
Cell Line	57
Individual Protein	9
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1038	Individual Protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	89125.1	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		37239.17	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		31841.98	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		26061.54	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		72443.6	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		84918.05	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set

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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 NPC19694 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	250
0.1-0.2	1178
0.2-0.3	3472
0.3-0.4	8982
0.4-0.5	3931
0.5-0.6	3074
0.6-0.7	5438
0.7-0.8	3660
0.8-0.85	617
0.85-0.9	261
0.9-0.95	26
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8583	High Similarity	NPC209567
0.8593	High Similarity	NPC139548
0.8593	High Similarity	NPC95162
0.8593	High Similarity	NPC20511
0.8593	High Similarity	NPC52086

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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 NPC19694 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	897
0.2-0.3	1974
0.3-0.4	2774
0.4-0.5	1598
0.5-0.6	953
0.6-0.7	589
0.7-0.8	104
0.8-0.85	4
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6786	Remote Similarity	NPD776	Approved
0.6786	Remote Similarity	NPD6559	Discontinued
0.6786	Remote Similarity	NPD1611	Approved
0.6792	Remote Similarity	NPD2978	Approved
0.6792	Remote Similarity	NPD2977	Approved

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Structure

External Identifiers

PubChem CID	11969970
ChEMBL	CHEMBL1609690
ZINC

Physicochemical Properties

Molecular Weight:	218.09
ALogP:	0.3124
MLogP:	2.56
XLogP:	2.199
# Rotatable Bonds:	5
Polar Surface Area:	49.69
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	16

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