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Name |
beta-Ionone
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Molecular Formula | C13H20O | |
IUPAC Name* |
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
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SMILES |
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
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InChI |
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
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InChIKey |
PSQYTAPXSHCGMF-BQYQJAHWSA-N
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Synonyms |
BETA-IONONE; 79-77-6; 14901-07-6; 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one; trans-beta-Ionone; (E)-beta-Ionone; 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one; beta-Jonone; (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one; .beta.-Ionone; (E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one; 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-; 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; b-ionone; ss-Ionone; (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one; beta-E-Ionone; Ionone, .beta.-; NSC 402758; 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-; FEMA No. 2595; trans-.beta.-Ionone; IONONE, BETA; A7NRR1HLH6; .beta.-Cyclocitrylideneacetone; CHEBI:32325; .beta.-Ionene; 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-; NSC46137; NSC-46137; NSC-402758; (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; DSSTox_CID_1769; DSSTox_RID_76315; DSSTox_GSID_21769; beta-Cyclocitrylideneacetone; CAS-79-77-6; WLN: L6UTJ A1U1V1 B1 F1 F1; CCRIS 6249; (E)-.beta.-Ionone; 4-(2,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one; 3-Buten-2-one,6,6-trimethyl-1-cyclohexen-1-yl)-; EINECS 238-969-9; UNII-A7NRR1HLH6; MFCD00001549; 4-(2,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; 4-(2,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one; [E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one; beta ionone; beta-Ionon; CCRIS 4289; beta -ionone; beta -E-ionone; Nat. Beta Ionone; Trans-beta -ionone; EINECS 201-224-3; EINECS 288-959-3; (E)-beta -ionone; beta-Ionone (trans); beta-Ionone, 96%; BRN 1909544; beta-Ionone, synthetic; AI3-25073; BETA-IONONE [FCC]; (3E)-BETA-IONONE; 9-apo-beta-caroten-9-one; EC 201-224-3; EC 238-969-9; 5,7-Megastigmadien-9-one; .beta.-Ionone isomer # 1; .beta.-Ionone isomer # 2; SCHEMBL23953; 2-07-00-00140 (Beilstein Handbook Reference); .BETA.-IONONE [MI]; .BETA.-IONONE [FHFI]; US9144538, beta-Ionone; CHEMBL559945; beta-Ionone, analytical standard; DTXSID4021769; US9138393, ?-Ionone; FEMA 2595; HSDB 8269; 3-BENZYLAMINO-PROPIONICACID; BDBM181139; trans-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; 4-(2,6,6-Trimethyl-1(or 2)-cyclohexen-1-yl)-3-buten-2-one; ZINC3881456; Tox21_201454; Tox21_302862; BBL009828; NSC402758; STK801279; beta-Ionone, natural, >=85%, FG; AKOS000121023; CS-W015800; HY-W015084; beta-Ionone, purum, >=95.0% (GC); NCGC00248145-01; NCGC00248145-02; NCGC00256534-01; NCGC00259005-01; 85949-43-5; AM806748; AS-68699; VS-02204; beta-Ionone, natural (US), >=85%, FG; EN300-18432; D70747; EN300-755077; beta-Ionone, predominantly trans, >=97%, FCC, FG; J-008542; W-104258; Q27114873; 4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one; F0451-1336; (E)-4-(2,6,6-trimethyl-1-cyclohexenyl)-but-3-en-2-one; (E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one; 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one; (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one; 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-(E)-3-Buten-2-one; (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl) but-3-en-2-one; 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)
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CAS | 14901-07-6 | |
PubChem CID | 638014 | |
ChEMBL ID | CHEMBL559945 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 192.3 | ALogp: | 2.9 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 14 | QED Weighted: | 0.594 |
Caco-2 Permeability: | -4.615 | MDCK Permeability: | 0.00002330 |
Pgp-inhibitor: | 0.962 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.029 |
30% Bioavailability (F30%): | 0.005 |
Blood-Brain-Barrier Penetration (BBB): | 0.107 | Plasma Protein Binding (PPB): | 93.84% |
Volume Distribution (VD): | 2.526 | Fu: | 6.32% |
CYP1A2-inhibitor: | 0.446 | CYP1A2-substrate: | 0.869 |
CYP2C19-inhibitor: | 0.365 | CYP2C19-substrate: | 0.922 |
CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.798 |
CYP2D6-inhibitor: | 0.301 | CYP2D6-substrate: | 0.871 |
CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.586 |
Clearance (CL): | 1.704 | Half-life (T1/2): | 0.611 |
hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.358 |
Drug-inuced Liver Injury (DILI): | 0.144 | AMES Toxicity: | 0.089 |
Rat Oral Acute Toxicity: | 0.497 | Maximum Recommended Daily Dose: | 0.638 |
Skin Sensitization: | 0.805 | Carcinogencity: | 0.815 |
Eye Corrosion: | 0.553 | Eye Irritation: | 0.923 |
Respiratory Toxicity: | 0.973 |
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0.610 | D0G3PI | ![]() |
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0.278 | ||
ENC001830 | ![]() |
0.290 | D0H1QY | ![]() |
0.222 | ||
ENC000847 | ![]() |
0.283 | D04GJN | ![]() |
0.221 | ||
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0.279 | D0H6VY | ![]() |
0.217 | ||
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0.207 | ||
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0.207 |