NPASS Natural Product

Natural Product: NPC163707

Natural Product ID:	NPC163707
Common Name:	Isopropyl Alcohol
IUPAC Name:	propan-2-ol
Synonyms:	2-Propanol; IPA; Isopropanol; Isopropyl alcohol; Manugel; Medi-Swab; Medi-Swab H; Sterets; Sterets H; Swim-Ear
Molecular Formula:	C3H8O
Standard InCHIKey:	KFZMGEQAYNKOFK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
Canonical SMILES:	CC(O)C
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
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota		TCM_Taiwan*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[21359215]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[19167006]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[22932811]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[18502700]
NPO2837	Aloe spicata	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO29545	Capsici fructus	NA	NA	NA		TCMSP*

Showing 1 to 10 of 13 entries

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Biological Activity

Activity Type	# Activity
EC50	2
GI50	1
Potency	22

Activity Type	# Activity
Individual Protein	8
Organism	3
Others	14

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	52594.6	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	26603.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	63.1	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	59012.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	59012.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	534.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	82627.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	65633.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	73641.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	66212.6	nM	PubChem BioAssay data set

Showing 1 to 10 of 18 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 NPC163707 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	5400
0.1-0.2	18849
0.2-0.3	5463
0.3-0.4	820
0.4-0.5	212
0.5-0.6	94
0.6-0.7	33
0.7-0.8	13
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC168052
0.5625	Remote Similarity	NPC97967
0.5625	Remote Similarity	NPC191084
0.5625	Remote Similarity	NPC250870
0.5625	Remote Similarity	NPC325165

Showing 1 to 5 of 79 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 NPC163707 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4793
0.1-0.2	3392
0.2-0.3	672
0.3-0.4	195
0.4-0.5	64
0.5-0.6	37
0.6-0.7	3
0.7-0.8	2
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5667	Remote Similarity	NPD8205	Approved
0.5667	Remote Similarity	NPD8202	Approved
0.5667	Remote Similarity	NPD8237	Approved
0.5667	Remote Similarity	NPD8814	Phase 3
0.5714	Remote Similarity	NPD8547	Phase 2

Showing 1 to 5 of 20 entries

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Structure

External Identifiers

PubChem CID	3776
ChEMBL	CHEMBL582
ZINC

Physicochemical Properties

Molecular Weight:	60.06
ALogP:	-0.4081
MLogP:	1.68
XLogP:	0.384
# Rotatable Bonds:	3
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	4

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