NPASS Natural Product

Natural Product: NPC271274

Natural Product ID:	NPC271274
Common Name:	2,4-Bis(1-Phenylethyl)Phenol
IUPAC Name:	2,4-bis(1-phenylethyl)phenol
Synonyms:	2,4-Bis(1-Phenylethyl)Phenol
Molecular Formula:	C22H22O
Standard InCHIKey:	RCFAHSGZAAFQJH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H22O/c1-16(18-9-5-3-6-10-18)20-13-14-22(23)21(15-20)17(2)19-11-7-4-8-12-19/h3-17,23H,1-2H3
Canonical SMILES:	CC(c1ccc(c(c1)C(c1ccccc1)C)O)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
NPO21390	Zanthoxylum integrifoliolum	Species	Rutaceae	Eukaryota				PMID[17822293]
NPO7191	Mimosa pudica	Species	Fabaceae	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
NPT2740	Cell Line	Neutrophils		IC50	>	100000	nM	17822293

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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 NPC271274 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	223
0.1-0.2	1320
0.2-0.3	1969
0.3-0.4	8129
0.4-0.5	5918
0.5-0.6	6235
0.6-0.7	5541
0.7-0.8	1287
0.8-0.85	173
0.85-0.9	77
0.9-0.95	16
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8158	Intermediate Similarity	NPC25648
0.8163	Intermediate Similarity	NPC248817
0.8163	Intermediate Similarity	NPC286904
0.8163	Intermediate Similarity	NPC175313
0.8165	Intermediate Similarity	NPC470039

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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 NPC271274 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	1058
0.2-0.3	799
0.3-0.4	2650
0.4-0.5	2340
0.5-0.6	1333
0.6-0.7	590
0.7-0.8	118
0.8-0.85	14
0.85-0.9	8
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6861	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD9380	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD3552	Approved
0.6866	Remote Similarity	NPD3553	Approved
0.6866	Remote Similarity	NPD3554	Approved

Showing 1 to 5 of 200 entries

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Structure

CID271274 OpenBabel06191716072D 23 25 0 0 1 0 0 0 0 0999 V2000 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 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 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	102877
ChEMBL	CHEMBL252313
ZINC

Physicochemical Properties

Molecular Weight:	302.17
ALogP:	0.3501
MLogP:	3.77
XLogP:	10.447
# Rotatable Bonds:	7
Polar Surface Area:	20.23
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	23

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