NPASS Natural Product

Natural Product: NPC185541

Natural Product ID:	NPC185541
Common Name:	Xenognosin
IUPAC Name:	4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3-methoxyphenol
Synonyms:	Xenognosin
Molecular Formula:	C16H16O3
Standard InCHIKey:	LOHIEGDVOARVPJ-NSCUHMNNSA-N
Standard InCHI:	InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+
Canonical SMILES:	COc1cc(O)ccc1C/C=C/c1ccc(cc1)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	Reference
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota		TCMID*
NPO12807	Citrus aurantiifolia	Species	Rutaceae	Eukaryota		TCMID*
NPO13749	Luvunga scandens	Species	Rutaceae	Eukaryota		TCMID*
NPO14114	Dalbergia parviflora	Species	Fabaceae	Eukaryota	heartwood	PMID[19928832]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota		TCMID*
NPO22420	Lignum dalbergiae odoriferae rosewood	NA	NA	NA		TCMID*
NPO23557	Zanthoxylum ailanthoides	Species	Rutaceae	Eukaryota		TCMID*
NPO24771	Boenninghausenia albiflora	Species	Rutaceae	Eukaryota		TCMID*
NPO29030	Zanthoxylum americanum	Species	Rutaceae	Eukaryota		TCMID*
NPO319	Citrus limon	Species	Rutaceae	Eukaryota		TCMID*

Showing 1 to 10 of 11 entries

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Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Cell Line	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	5.7	nM	19928832
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	0.01	nM	19928832
NPT396	Cell Line	T47D	Homo sapiens	Activity	>	0.1	nM	19928832
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	0.7	nM	19928832
NPT83	Cell Line	MCF7	Homo sapiens	Activity	>	0.1	nM	19928832
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	4.6	nM	19928832
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.1	nM	19928832

Showing 1 to 7 of 7 entries

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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 NPC185541 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	212
0.1-0.2	1159
0.2-0.3	2856
0.3-0.4	9319
0.4-0.5	3770
0.5-0.6	3149
0.6-0.7	5274
0.7-0.8	4255
0.8-0.85	624
0.85-0.9	211
0.9-0.95	55
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.8629	High Similarity	NPC228369
0.8629	High Similarity	NPC129106
0.8629	High Similarity	NPC244888
0.8629	High Similarity	NPC164574
0.8629	High Similarity	NPC268917

Showing 1 to 5 of 200 entries

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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 NPC185541 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	228
0.1-0.2	966
0.2-0.3	1245
0.3-0.4	2631
0.4-0.5	2014
0.5-0.6	1133
0.6-0.7	741
0.7-0.8	178
0.8-0.85	18
0.85-0.9	6
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7007	Intermediate Similarity	NPD4675	Approved
0.7007	Intermediate Similarity	NPD4678	Approved
0.7009	Intermediate Similarity	NPD9093	Approved
0.7015	Intermediate Similarity	NPD596	Approved
0.7015	Intermediate Similarity	NPD6832	Phase 2

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	5281296
ChEMBL	CHEMBL1087026
ZINC

Physicochemical Properties

Molecular Weight:	256.11
ALogP:	-0.1834
MLogP:	2.89
XLogP:	3.947
# Rotatable Bonds:	7
Polar Surface Area:	49.69
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	19

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