NPASS Natural Product

Natural Product: NPC88839

Natural Product ID:	NPC88839
Common Name:	Isobutanol
IUPAC Name:	2-methylpropan-1-ol
Synonyms:
Molecular Formula:	C4H10O
Standard InCHIKey:	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
Canonical SMILES:	OCC(C)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
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota		TCMID*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota		TM-MC*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota		TCMSP*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota		TCMSP*
NPO21658	Saccharomyces cerevisiae	Species	Saccharomycetaceae	Eukaryota		PMID[24305546]

Showing 1 to 10 of 22 entries

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Biological Activity

Activity Type	# Activity
EC50	2
GI50	1
Potency	7

Activity Type	# Activity
Individual Protein	4
Organism	3
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		69847.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27806.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		70488.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		69847.1	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT561	Organism	Tetrahymena pyriformis	Tetrahymena pyriformis	GI50	=	42422865.49	nM	10.1007/s00044-009-9166-z
NPT562	Organism	Colletotrichum gloeosporioides	Colletotrichum gloeosporioides	EC50	=	8205	ug/ml	12926880
NPT562	Organism	Colletotrichum gloeosporioides	Colletotrichum gloeosporioides	EC50	=	109647819.6	nM	12926880

Showing 1 to 9 of 9 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 NPC88839 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	3090
0.1-0.2	18365
0.2-0.3	7830
0.3-0.4	1201
0.4-0.5	241
0.5-0.6	102
0.6-0.7	37
0.7-0.8	12
0.8-0.85	4
0.85-0.9	3
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC61373
0.5625	Remote Similarity	NPC63121
0.5625	Remote Similarity	NPC272998
0.5625	Remote Similarity	NPC197356
0.5625	Remote Similarity	NPC139131

Showing 1 to 5 of 96 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 NPC88839 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3503
0.1-0.2	4392
0.2-0.3	861
0.3-0.4	298
0.4-0.5	75
0.5-0.6	28
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
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
0.5625	Remote Similarity	NPD2272	Approved
0.5625	Remote Similarity	NPD5383	Approved
0.5652	Remote Similarity	NPD7374	Approved
0.5714	Remote Similarity	NPD57	Approved
0.5806	Remote Similarity	NPD8558	Approved

Showing 1 to 5 of 16 entries

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Structure

External Identifiers

PubChem CID	6560
ChEMBL	CHEMBL269630
ZINC

Physicochemical Properties

Molecular Weight:	74.07
ALogP:	0.1242
MLogP:	1.79
XLogP:	0.579
# Rotatable Bonds:	4
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	5

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