NPASS Natural Product

Natural Product: NPC100340

Natural Product ID:	NPC100340
Common Name:	Dihydropinosylvin
IUPAC Name:	5-(2-phenylethyl)benzene-1,3-diol
Synonyms:	3,5-Dihydroxybibenzyl; Dihydropinosylvin
Molecular Formula:	C14H14O2
Standard InCHIKey:	LDBYHULIXFIJAZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
Canonical SMILES:	Oc1cc(CCc2ccccc2)cc(c1)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
NPO10024	Tylecodon wallichii	Species	Crassulaceae	Eukaryota		UNPD*
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	Rhizomes	PMID[21353549]
NPO11181	Juniperus bermudiana	Species	Cupressaceae	Eukaryota		UNPD*
NPO11319	Laurencia hybrida	Species	Rhodomelaceae	Eukaryota		UNPD*
NPO12104	Stemona cf. pierrei	Species	Stemonaceae	Eukaryota		TCMID*
NPO12104	Stemona cf. pierrei	Species	Stemonaceae	Eukaryota		HerDing*
NPO12624	Pinus sp.	Species	Pinaceae	Eukaryota		TCMID*
NPO13147	Euphorbia cyparissias	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO1490	Goldfussia yunnanensis	NA	NA	NA		UNPD*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota		TCMID*

Showing 1 to 10 of 45 entries

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Biological Activity

Activity Type	# Activity
IC50	8
MIC	1
Others	4

Activity Type	# Activity
Cell Line	3
Individual Protein	2
Organism	3
Others	3
Tissue	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	36600	nM	14987052
NPT2	Others	Unspecified		IC50	>	50000	nM	15679323
NPT2	Others	Unspecified		Inhibition	=	10	%	15679323
NPT20	Organism	Candida albicans	Candida albicans	IC50	>	233600	nM	17480099
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	>	46700	nM	17480099
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	>	46700	nM	17480099
NPT548	Tissue	Ileum	Cavia porcellus	IC50	=	1490	nM	14987052
NPT548	Tissue	Ileum	Cavia porcellus	Ratio IC50	=	2.84		14987052
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	93400	nM	17480099
NPT76	Cell Line	C6	Rattus norvegicus	Activity	=	117	%	21353549

Showing 1 to 10 of 13 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 NPC100340 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	194
0.1-0.2	1288
0.2-0.3	3004
0.3-0.4	9936
0.4-0.5	3640
0.5-0.6	5244
0.6-0.7	5800
0.7-0.8	1481
0.8-0.85	172
0.85-0.9	68
0.9-0.95	50
0.95-1	12

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Similarity Score	Similarity Level	Natural Product ID
0.8218	Intermediate Similarity	NPC312132
0.8218	Intermediate Similarity	NPC259512
0.8229	Intermediate Similarity	NPC155393
0.8235	Intermediate Similarity	NPC78119
0.8235	Intermediate Similarity	NPC51333

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 NPC100340 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	219
0.1-0.2	1047
0.2-0.3	1123
0.3-0.4	2897
0.4-0.5	2099
0.5-0.6	1197
0.6-0.7	477
0.7-0.8	86
0.8-0.85	12
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD1669	Approved
0.6667	Remote Similarity	NPD475	Phase 2
0.6667	Remote Similarity	NPD1651	Approved
0.6667	Remote Similarity	NPD230	Phase 1
0.6667	Remote Similarity	NPD6582	Phase 2

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	442700
ChEMBL	CHEMBL228120
ZINC

Physicochemical Properties

Molecular Weight:	214.10
ALogP:	-0.7958
MLogP:	2.78
XLogP:	5.238
# Rotatable Bonds:	5
Polar Surface Area:	40.46
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	16

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