NPASS Natural Product

Natural Product: NPC17101

Natural Product ID:	NPC17101
Common Name:	Pallidisetin B
IUPAC Name:	(Z)-1-(6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl)-3-phenylprop-2-en-1-one
Synonyms:
Molecular Formula:	C23H18O3
Standard InCHIKey:	AMKOJZYLWZDFIY-QXMHVHEDSA-N
Standard InCHI:	InChI=1S/C23H18O3/c24-18-13-19(21(25)12-11-16-7-3-1-4-8-16)20-15-22(26-23(20)14-18)17-9-5-2-6-10-17/h1-14,22,24H,15H2/b12-11-
Canonical SMILES:	Oc1cc2OC(Cc2c(c1)C(=O)/C=Cc1ccccc1)c1ccccc1
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
NPO3226	Polytrichum pollidisetum	Species	Polytrichaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
ED50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1091	Cell Line	RPMI-7951	Homo sapiens	ED50	=	2	ug/ml	7512623
NPT380	Cell Line	U-251	Homo sapiens	ED50	=	2	ug/ml	7512623

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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 NPC17101 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	294
0.1-0.2	1220
0.2-0.3	2038
0.3-0.4	5310
0.4-0.5	7868
0.5-0.6	2578
0.6-0.7	3596
0.7-0.8	5273
0.8-0.85	2136
0.85-0.9	560
0.9-0.95	15
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8675	High Similarity	NPC474052
0.8675	High Similarity	NPC158338
0.8675	High Similarity	NPC65589
0.8675	High Similarity	NPC296030
0.8675	High Similarity	NPC266499

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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 NPC17101 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	310
0.1-0.2	898
0.2-0.3	1322
0.3-0.4	2380
0.4-0.5	2160
0.5-0.6	1232
0.6-0.7	613
0.7-0.8	196
0.8-0.85	40
0.85-0.9	10
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7135	Intermediate Similarity	NPD6776	Approved
0.7135	Intermediate Similarity	NPD6808	Phase 2
0.7135	Intermediate Similarity	NPD6781	Approved
0.7135	Intermediate Similarity	NPD6779	Approved
0.7143	Intermediate Similarity	NPD6233	Phase 2

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Structure

CID17101 OpenBabel06191715342D 26 29 0 0 1 0 0 0 0 0999 V2000 6.1472 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 3.3090 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 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 23 2 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10450051
ChEMBL	CHEMBL487799
ZINC

Physicochemical Properties

Molecular Weight:	342.13
ALogP:	-0.5051
MLogP:	3.66
XLogP:	7.654
# Rotatable Bonds:	5
Polar Surface Area:	46.53
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	26

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