NPs Basic Information

Name
beta-Ionone
Molecular Formula C13H20O
IUPAC Name*
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=O)C
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+
InChIKey
PSQYTAPXSHCGMF-BQYQJAHWSA-N
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)
CAS 14901-07-6
PubChem CID 638014
ChEMBL ID CHEMBL559945
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.107 Plasma Protein Binding (PPB): 93.84%
Volume Distribution (VD): 2.526 Fu: 6.32%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 1.704 Half-life (T1/2): 0.611

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000328 0.610 D0G3PI 0.548
ENC001738 0.453 D02DGU 0.548
ENC001609 0.410 D00DKK 0.548
ENC005114 0.316 D0S7WX 0.516
ENC005521 0.294 D0MY8N 0.278
ENC001830 0.290 D0H1QY 0.222
ENC000847 0.283 D04GJN 0.221
ENC001739 0.279 D0H6VY 0.217
ENC004662 0.273 D0I2SD 0.207
ENC000636 0.269 D04SFH 0.207
*Note: the compound similarity was calculated by RDKIT.