NPASS Natural Product

Natural Product: NPC102423

Natural Product ID:	NPC102423
Common Name:	Indole-3-Carbinol
IUPAC Name:	1H-indol-3-ylmethanol
Synonyms:	Indole-3-Carbinol
Molecular Formula:	C9H9NO
Standard InCHIKey:	IVYPNXXAYMYVSP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Canonical SMILES:	OCc1c[nH]c2c1cccc2
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
NPO25032	Haliclona oculata	Species	Chalinidae	Eukaryota				UNPD*
NPO4482	Leptosphaeria maculans	Species	Leptosphaeriaceae	Eukaryota				PMID[22672981]

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Biological Activity

Activity Type	# Activity
AC50	3
IC50	2
Others	8
Potency	70

Activity Type	# Activity
Cell Line	1
Individual Protein	25
Organism	5
Others	52

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		3264.3	nM	PubChem BioAssay data set
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency		74978	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		9439.2	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		24329.7	nM	PubChem BioAssay data set
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		66824.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		24336.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		21872.4	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		24336.5	nM	PubChem BioAssay data set

Showing 1 to 10 of 68 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 NPC102423 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	290
0.1-0.2	2544
0.2-0.3	10023
0.3-0.4	12155
0.4-0.5	2950
0.5-0.6	1237
0.6-0.7	1086
0.7-0.8	473
0.8-0.85	93
0.85-0.9	32
0.9-0.95	4
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7697	Intermediate Similarity	NPC34844
0.7697	Intermediate Similarity	NPC38736
0.7701	Intermediate Similarity	NPC88363
0.7705	Intermediate Similarity	NPC265576
0.7705	Intermediate Similarity	NPC470499

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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 NPC102423 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	193
0.1-0.2	621
0.2-0.3	1003
0.3-0.4	1229
0.4-0.5	2812
0.5-0.6	2016
0.6-0.7	1003
0.7-0.8	258
0.8-0.85	25
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
0.7117	Intermediate Similarity	NPD203	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD9076	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD4948	Discontinued
0.7127	Intermediate Similarity	NPD7867	Phase 1
0.7127	Intermediate Similarity	NPD4203	Approved

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Structure

External Identifiers

PubChem CID	3712
ChEMBL	CHEMBL155625
ZINC

Physicochemical Properties

Molecular Weight:	147.07
ALogP:	-0.8691
MLogP:	2.23
XLogP:	1.859
# Rotatable Bonds:	2
Polar Surface Area:	36.02
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	11

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