Details of the Drug

General Information of Drug (ID: DMIGFOR)

Drug Name

I3C

Synonyms

Indole-3-carbinol; 700-06-1; 3-Indolemethanol; INDOLE-3-METHANOL; (1H-Indol-3-yl)methanol; 1H-indol-3-ylmethanol; 3-Hydroxymethylindole; 1H-Indole-3-methanol; 3-Indolylcarbinol; Indinol; 3-(Hydroxymethyl)indole; 3-Indole methanol; Indole 3 carbinol; (1H-Indol-3-yl)-methanol; MFCD00005632; UNII-C11E72455F; CHEBI:24814; C11E72455F; NSC-525801; NCGC00090701-06; indol-3-ylmethan-1-ol; I0496; Indole-3-carbinol, 97%; SMR000385784; CCRIS 3261; EINECS 211-836-2; 1H-Indol-3-Yl-Methanol; NSC 525801; BRN 0121323; AI3-60090; 3-Indolecarbinol; 3-Indolylmethanol; Prevention 4 (indole-3-carbinol); indole-3-carbinole; zlchem 356; PubChem7265; 3-hydroxymethyl indole; Spectrum2_001710; Spectrum3_001973; ACMC-209oc7; DSSTox_CID_11458; DSSTox_RID_78876; DSSTox_GSID_31458; BSPBio_003573; MLS001333161; MLS001333162; SCHEMBL195520; SPECTRUM1505320; SPBio_001700; CHEMBL155625; 1H-Indole-3-methanol (9CI); 3-Phenoxybenzylaminehydrochloride; DTXSID7031458; GTPL10047; KBio3_002949; ZLC0198; HMS1789O22; HMS2235E10; HMS3369B02; HMS3651I18; HMS3749E07; ZINC158743; ACN-S002804; ACT03591; BCP00087; HY-N0170; INDOLE-3-CARBINOL (I3C); Tox21_400055; 9344AF; ANW-35813; CCG-38786; HSCI1_000097; NSC525801; s2313; SBB004095; AKOS001075120; AC-7583; CS-7780; DB12881; GS-0916; LS20980; MCULE-6344603304; SB14958; SDCCGMLS-0065970.P001; SDCCGMLS-0065970.P002; VI30396; Indole-3-methanol (Indole-3-carbinol); SMP2_000172; NCGC00090701-01; NCGC00090701-02; NCGC00090701-03; NCGC00090701-04; NCGC00090701-05; NCGC00090701-07; AK-53373; CAS-700-06-1; SY015976; AB0008317; DB-011567; A9256; FT-0615875; ST50308202; SW219849-1; I-2100; M-3233; A836732; SR-01000838318; Q1770257; SR-01000838318-3; BRD-K01815685-001-02-3; BRD-K01815685-001-07-2; Z85923165

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

147.17

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C9H9NO
IUPAC Name: 1H-indol-3-ylmethanol
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CO
InChI: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
InChIKey: IVYPNXXAYMYVSP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3712
ChEBI ID: CHEBI:24814
CAS Number: 700-06-1
DrugBank ID: DB12881
TTD ID: DN62DG

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
NF-kappa-B inhibitor alpha (NFKBIA)	TTSHAEB	IKBA_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
14-3-3 protein theta	OTWG7F3H	1433T_HUMAN	Post-Translational Modifications	[3]
Androgen receptor (AR)	OTUBKAZZ	ANDR_HUMAN	Gene/Protein Processing	[4]
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[4]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[4]
Aryl hydrocarbon receptor (AHR)	OTFE4EYE	AHR_HUMAN	Gene/Protein Processing	[5]
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Gene/Protein Processing	[4]
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Gene/Protein Processing	[4]
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[3]
Breast cancer type 1 susceptibility protein (BRCA1)	OT5BN6VH	BRCA1_HUMAN	Gene/Protein Processing	[6]
Breast cancer type 2 susceptibility protein (BRCA2)	OTF1XSV1	BRCA2_HUMAN	Gene/Protein Processing	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02525159) Effectiveness of DIM Supplements to Increase 2-OHE1/16 Ratio (EDIMI216OHE1). U.S. National Institutes of Health.
2	Protective effect of Indole-3-carbinol, an NF-B inhibitor in experimental paradigm of Parkinson's disease: In silico and in vivo studies. Brain Behav Immun. 2020 Nov;90:108-137.
3	Anticarcinogenic effect of indole-3-carbinol (I3C) on human hepatocellular carcinoma SNU449 cells. Hum Exp Toxicol. 2019 Jan;38(1):136-147. doi: 10.1177/0960327118785235. Epub 2018 Jul 11.
4	Molecular targets and anticancer potential of indole-3-carbinol and its derivatives. Cell Cycle. 2005 Sep;4(9):1201-15. doi: 10.4161/cc.4.9.1993. Epub 2005 Sep 6.
5	The effect of indole-3-carbinol on the expression of CYP1A1, CYP1B1 and AhR genes and proliferation of MCF-7 cells. Acta Biochim Pol. 2007;54(1):113-7.
6	BRCA1 and BRCA2 as molecular targets for phytochemicals indole-3-carbinol and genistein in breast and prostate cancer cells. Br J Cancer. 2006 Feb 13;94(3):407-26. doi: 10.1038/sj.bjc.6602935.