NPASS Natural Product

Natural Product: NPC109955

Natural Product ID:	NPC109955
Common Name:	Hydroxychavicol
IUPAC Name:	4-prop-2-enylbenzene-1,2-diol
Synonyms:	Hydroxychavicol
Molecular Formula:	C9H10O2
Standard InCHIKey:	FHEHIXJLCWUPCZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2
Canonical SMILES:	C=CCc1ccc(c(c1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10188	Verbascum spinosum	Species	Scrophulariaceae	Eukaryota	UNPD*
NPO10722	Viburnum furcatum	Species	Adoxaceae	Eukaryota	UNPD*
NPO11313	Juniperus formosana	Species	Cupressaceae	Eukaryota	UNPD*
NPO11320	Benkara malabarica	Species	Rubiaceae	Eukaryota	UNPD*
NPO15900	Diaphus coeruleus	Species	Myctophidae	Eukaryota	UNPD*
NPO17951	Styrax japonicus	Species	Styracaceae	Eukaryota	UNPD*
NPO19964	Stephania sasakii	Species	Menispermaceae	Eukaryota	UNPD*
NPO20020	Murdannia triquetra	Species	Commelinaceae	Eukaryota	UNPD*
NPO20138	Gasterosteus aculeatus	Species	Gasterosteidae	Eukaryota	UNPD*
NPO20380	Tanacetum balsamitoides	Species	Asteraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	14
MIC	9
Others	62

Activity Type	# Activity
Cell Line	24
Individual Protein	1
Organism	21
Others	38
Subcellular	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1084	Subcellular	Liver microsomes	Rattus norvegicus	Inhibition	=	15	%	18573934
NPT1128	Organism	Prevotella intermedia	Prevotella intermedia	MIC	=	125	ug/ml	18573934
NPT1128	Organism	Prevotella intermedia	Prevotella intermedia	MBC	=	125	ug/ml	18573934
NPT1129	Organism	Actinomyces viscosus	Actinomyces viscosus	MIC	=	250	ug/ml	18573934
NPT1129	Organism	Actinomyces viscosus	Actinomyces viscosus	MBC	=	500	ug/ml	18573934
NPT1129	Organism	Actinomyces viscosus	Actinomyces viscosus	IC50	=	500	ug/ml	18573934
NPT1129	Organism	Actinomyces viscosus	Actinomyces viscosus	IC50	=	1000	ug/ml	18573934
NPT1172	Organism	Streptococcus sanguinis	Streptococcus sanguinis	MIC	=	125	ug/ml	18573934
NPT1172	Organism	Streptococcus sanguinis	Streptococcus sanguinis	MBC	=	125	ug/ml	18573934
NPT136	Cell Line	SK-N-SH	Homo sapiens	IC50	>	30000	nM	25559204

Showing 1 to 10 of 80 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 NPC109955 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	181
0.1-0.2	1324
0.2-0.3	3607
0.3-0.4	10071
0.4-0.5	3434
0.5-0.6	6547
0.6-0.7	4058
0.7-0.8	1363
0.8-0.85	216
0.85-0.9	71
0.9-0.95	14
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8198	Intermediate Similarity	NPC109371
0.8198	Intermediate Similarity	NPC217174
0.8198	Intermediate Similarity	NPC310338
0.8198	Intermediate Similarity	NPC470214
0.8198	Intermediate Similarity	NPC20674

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 NPC109955 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	1058
0.2-0.3	1408
0.3-0.4	2947
0.4-0.5	1926
0.5-0.6	1079
0.6-0.7	408
0.7-0.8	108
0.8-0.85	14
0.85-0.9	3
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6614	Remote Similarity	NPD3636	Approved
0.6614	Remote Similarity	NPD3018	Phase 2
0.6614	Remote Similarity	NPD3637	Approved
0.6618	Remote Similarity	NPD6190	Approved
0.6618	Remote Similarity	NPD302	Approved

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Structure

External Identifiers

PubChem CID	70775
ChEMBL	CHEMBL111134
ZINC

Physicochemical Properties

Molecular Weight:	150.07
ALogP:	0.1081
MLogP:	2.23
XLogP:	2.394
# Rotatable Bonds:	4
Polar Surface Area:	40.46
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	11

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