Indole-3-Carbinol
PubChem CID: 3712
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| Compound Synonyms | Indole-3-carbinol, 700-06-1, 3-Indolemethanol, INDOLE-3-METHANOL, (1H-Indol-3-yl)methanol, 3-Hydroxymethylindole, 1H-Indole-3-methanol, 1H-indol-3-ylmethanol, 3-Indolylcarbinol, Indinol, (1H-Indol-3-yl)-methanol, 3-(Hydroxymethyl)indole, Indole 3 carbinol, Indole 3-carbinol, I3C, MFCD00005632, CCRIS 3261, 3-Indolecarbinol, 3-Indolylmethanol, EINECS 211-836-2, NSC 525801, NSC-525801, BRN 0121323, DTXSID7031458, UNII-C11E72455F, AI3-60090, C11E72455F, 1~{H}-indol-3-ylmethanol, DTXCID5011458, CHEBI:24814, INDOLE-3-CARBINOL [VANDF], 5-21-03-00045 (Beilstein Handbook Reference), INDOLE-3-CARBINOL [WHO-DD], NCGC00090701-06, I0496, I3C cpd, SMR000385784, 1H-Indol-3-Yl-Methanol, Prevention 4 (indole-3-carbinol), I3C, 3-Indolemethanol, methanol, indol-3-yl-, Spectrum2_001710, Spectrum3_001973, BSPBio_003573, MLS001333161, MLS001333162, SCHEMBL195520, SPECTRUM1505320, SPBio_001700, CHEMBL155625, 1H-Indole-3-methanol (9CI), GTPL10047, KBio3_002949, HMS1789O22, HMS2235E10, HMS3369B02, HMS3651I18, HMS3749E07, BCP00087, HY-N0170, Tox21_400055, CCG-38786, HSCI1_000097, NSC525801, s2313, AKOS001075120, AC-7583, CS-7780, DB12881, FI02853, GS-0916, SB14958, SDCCGMLS-0065970.P001, SDCCGMLS-0065970.P002, SMP2_000172, NCGC00090701-01, NCGC00090701-02, NCGC00090701-03, NCGC00090701-04, NCGC00090701-05, NCGC00090701-07, CAS-700-06-1, SY015976, DB-011567, DB-228661, NS00005466, SW219849-1, EN300-18594, A836732, SR-01000838318, Q1770257, SR-01000838318-3, BRD-K01815685-001-02-3, BRD-K01815685-001-07-2, BRD-K01815685-001-15-5, Z85923165, Indole-3-carbinol, Indole-3-methanol, 3-Hydroxymethylindole, 1H-Indol-3-ylmethanol, FXK |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | OCcc[nH]cc5cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Produced from glucosinolates in Brassica species on crushing or cooking. Potential nutriceutical 16082211)., Indole-3-carbinol is produced by members of the family Cruciferae and particularly members of the genus Brassica, for example, cabbage, radishes, cauliflower, broccoli, Brussels sprouts, and daikon). Indole-3-carbinol is metabolized to a number of products, including the dimeric 3,3'-diindolylmethane. Both 3,3'-diindolylmethane and Indole-3-carbinol are thought to have biological effects. Indole-3-carbinol is a natural chemopreventive compound. It has multiple anticarcinogenic and antitumorigenic properties by suppressing the proliferation of certain cancer cells, including breast cancer, prostate cancer, endometrial cancer, colon cancer, and leukemic cells (PMID: 16634522. 1H-Indole-3-methanol is found in many foods, some of which are broccoli, brassicas, cabbage, and brussel sprouts. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P17988, Q962Y6, P15917, P00811, Q96KQ7, O95149, O89049, P03372, P08659, O75496, Q16236, Q13526, P10145, P51449, O42275, P81908, n.a., Q9NUW8, Q9Y6L6, Q9NPD5, P0DTD1, P10275, Q03181, P04792, P19838, P05412 |
| Iupac Name | 1H-indol-3-ylmethanol |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9NO |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | IVYPNXXAYMYVSP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1H-indol-3-ylmethanol, 1H-Indole-3-methanol (9CI), 3-(Hydroxymethyl)indole, 3-Hydroxymethylindole, 3-Indolecarbinol, 3-Indolemethanol, 3-indolylcarbinol, 3-Indolylmethanol, C9H9NO, I3C cpd, Indinol, Indole-3-carbinol, indole-3-methanol, PREVENTION 4 (INDOLE-3-CARBINOL), 3-Indolylcarbinol, 1H-Indole-3-methanol, I3c CPD, Indole-3-methanol, 1H-indol-3-Ylmethanol, (1H-Indol-3-yl)methanol, indole-3-carbinol |
| Substituent Name | Indole, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Pyrrole, Azacycle, Hydrocarbon derivative, Aromatic alcohol, Primary alcohol, Organooxygen compound, Organonitrogen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO, c[nH]c |
| Compound Name | Indole-3-Carbinol |
| Kingdom | Organic compounds |
| Exact Mass | 147.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 147.068 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 147.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all