Molecule

1H-Indol-2-ol

AlkaPlorer ID: AK048125

Synonym: 1,3-Dihydro-2H-indol-2-one, 2-Indolinone, 2-Hydroxyindole, Oxindole

IUPAC Name: 1,3-dihydroindol-2-one

Structure

SMILES: OC1=NC2=CC=CC=C2C1

InChI: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)

InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N

Reference

A New Inhibitor of Synovial Phospholipase A<sub>2</sub> from Fermentations of Penicillium Sp. 62-92

PubChem CID: 321710

CAS: 118914-78-6

LOTUS: LTS0063329

SuperNatural Ⅲ: SN0178556

NPASS: NPC178681

COCONUT: CNP0161017

{

NPAtlas: NPA002938

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Penicillium sp.	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Narcissus	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Narcissus	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 133.14999999999995

TPSA？: 32.59

MolLogP？: 1.8307

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Chymase	IC50	1000000.0	nM	10.1021/jm400138z
Homo sapiens	Pyruvate dehydrogenase kinase isoform 2	IC50	958000.0	nM	10.1016/j.bmc.2021.116283
Homo sapiens	Pyruvate dehydrogenase kinase isoform 4	IC50	2000000.0	nM	10.1016/j.bmc.2021.116283
Homo sapiens	Pyruvate dehydrogenase kinase isoform 4	Inhibition	29.0	%	10.1016/j.bmc.2021.116283
Leishmania infantum	Leishmania infantum	EC50	69.5	ug.mL-1	10.1016/j.bmc.2013.12.039
Leishmania infantum	Leishmania infantum	EC50	72.4	ug.mL-1	10.1016/j.bmc.2013.12.039
Leishmania infantum	Leishmania infantum	EC50	199.0	ug.mL-1	10.1016/j.bmc.2013.12.039
Leishmania infantum	Leishmania infantum	EC50	232.4	ug.mL-1	10.1016/j.bmc.2013.12.039
Leishmania infantum	Leishmania infantum	EC95	135.5	ug ml-1	10.1016/j.bmc.2013.12.039
Leishmania infantum	Leishmania infantum	EC95	146.4	ug ml-1	10.1016/j.bmc.2013.12.039
Leishmania infantum	Leishmania infantum	EC95	430.5	ug ml-1	10.1016/j.bmc.2013.12.039
Leishmania infantum	Leishmania infantum	EC95	447.4	ug ml-1	10.1016/j.bmc.2013.12.039
Mus musculus	RAW264.7	TC50	125.8	ug ml-1	10.1016/j.bmc.2013.12.039
Mus musculus	RAW264.7	TC50	154.5	ug ml-1	10.1016/j.bmc.2013.12.039
Plutella xylostella	Phenol oxidase	IC50	51690.0	nM	10.1128/aem.00301-12
Plutella xylostella	Phenol oxidase	Inhibition	nan	%	10.1128/aem.00301-12
Plutella xylostella	Plutella xylostella	Activity	nan	None	10.1128/aem.00301-12
Plutella xylostella	Plutella xylostella	LC50	4832.5	ppm	10.1128/aem.00301-12
Spodoptera exigua	Spodoptera exigua	IC50	32310.0	nM	10.1128/aem.00301-12
None	ADMET	TI	0.5	None	10.1016/j.bmc.2013.12.039
None	ADMET	TI	0.6	None	10.1016/j.bmc.2013.12.039
None	ADMET	TI	2.1	None	10.1016/j.bmc.2013.12.039
None	ADMET	TI	2.2	None	10.1016/j.bmc.2013.12.039
None	No relevant target	LogP	-1.95	None	10.1021/jm010289a
None	No relevant target	LogP	1.07	None	10.1021/jm010289a
None	Radical scavenging activity	Activity	nan	None	10.1039/C2MD20287E
None	Unchecked	IC50	46250.0	nM	10.1128/aem.00301-12
None	Unchecked	Inhibition	nan	%	10.1128/aem.00301-12

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT023589	O=C1Cc2ccccc2N1>>O=C1Nc2ccccc2C1O	RXN-6682
AKRT024973	c1ccc2[nH]ccc2c1>>O=C1Cc2ccccc2N1	RXN-6681