NPASS Natural Product

Natural Product: NPC326801

Natural Product ID:	NPC326801
Common Name:	3-Benzylchroman
IUPAC Name:	3-benzyl-3,4-dihydro-2H-chromene
Synonyms:	3-Benzylchroman
Molecular Formula:	C16H16O
Standard InCHIKey:	FAZPXZSNQNWJAW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H16O/c1-2-6-13(7-3-1)10-14-11-15-8-4-5-9-16(15)17-12-14/h1-9,14H,10-12H2
Canonical SMILES:	c1ccc(cc1)CC1COc2c(C1)cccc2
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
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1832	Organism	Human rhinovirus 14	Human rhinovirus 14	IC50	=	25000	nM	19398344
NPT1832	Organism	Human rhinovirus 14	Human rhinovirus 14	Inhibition	=	41.4	%	19398344
NPT2517	Organism	Human rhinovirus 1B	Human rhinovirus 1B	IC50	=	230	nM	19398344
NPT2517	Organism	Human rhinovirus 1B	Human rhinovirus 1B	Inhibition	=	50	%	19398344

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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 NPC326801 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	322
0.1-0.2	1234
0.2-0.3	2794
0.3-0.4	9720
0.4-0.5	3418
0.5-0.6	5207
0.6-0.7	6511
0.7-0.8	1601
0.8-0.85	77
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.775	Intermediate Similarity	NPC46586
0.775	Intermediate Similarity	NPC476332
0.775	Intermediate Similarity	NPC473464
0.775	Intermediate Similarity	NPC204535
0.775	Intermediate Similarity	NPC152946

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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 NPC326801 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	311
0.1-0.2	1018
0.2-0.3	938
0.3-0.4	2583
0.4-0.5	2095
0.5-0.6	1298
0.6-0.7	671
0.7-0.8	220
0.8-0.85	26
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7101	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7644	Approved
0.7107	Intermediate Similarity	NPD5536	Phase 2
0.7111	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.713	Intermediate Similarity	NPD5374	Approved

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Structure

External Identifiers

PubChem CID	15331838
ChEMBL	CHEMBL552968
ZINC

Physicochemical Properties

Molecular Weight:	224.12
ALogP:	0.1938
MLogP:	3.11
XLogP:	6.531
# Rotatable Bonds:	2
Polar Surface Area:	9.23
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	17

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