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Name |
Guaiazulene
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Molecular Formula | C15H18 | |
IUPAC Name* |
1,4-dimethyl-7-propan-2-ylazulene
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SMILES |
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
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InChI |
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
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InChIKey |
FWKQNCXZGNBPFD-UHFFFAOYSA-N
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Synonyms |
guaiazulene; 489-84-9; 1,4-Dimethyl-7-isopropylazulene; Vetivazulen; 7-Isopropyl-1,4-dimethylazulene; Azulon; Kessazulen; Purazulen; Silazulon; Uroazulen; Azunol; S-Guaiazulene; Eucazulen; Guajazulene; Guiazulene; Cuteazul; Gurjunazulen; Azulen-beris; guaiazulen; 3,8-Dimethyl-5-(2-propyl)azulene; Azulene, 1,4-dimethyl-7-(1-methylethyl)-; Vaumigan; 1,4-dimethyl-7-propan-2-ylazulene; 1,4-Dimethyl-7-(1-methylethyl)azulene; Azulol; 1,4-dimethyl-7-(propan-2-yl)azulene; Eucazulene; hepatoprotectant; NSC 4714; Azulene, 7-isopropyl-1,4-dimethyl-; AZ-8 beris; Azunol (TN); 7-isopropyl-1,4-dimethyl-azulene; AZULENE, 1,4-DIMETHYL-7-ISOPROPYL-; NSC-4714; 2OZ1K9JKQC; 1,3,5,7,9-Guaiapentaene; CHEBI:5550; 1,4-Dimethyl-7-isopropyl-Azulene; 1,4-Dimethyl-7-isopropylazulene (JAN); NCGC00095836-02; DSSTox_CID_25996; DSSTox_RID_81279; DSSTox_GSID_45996; CAS-489-84-9; 1,4-DIMETHYL-7-ISOPROPYLAZULENE [JAN]; 7-isopropyl- 1,4-dimethylazulene; EINECS 207-701-2; UNII-2OZ1K9JKQC; BRN 1365001; Guajazulen; Kessazulene; S-Kessazulene; Guaiazulene, 99%; MFCD00003811; Azulene,4-dimethyl-; Spectrum_001198; GUAIAZULENE [MI]; Spectrum2_001089; Spectrum3_001537; Spectrum4_000762; Spectrum5_001090; GUAIAZULENE [INCI]; GUAIAZULENE [MART.]; BSPBio_002954; GUAIAZULENE [WHO-DD]; KBioGR_001144; KBioSS_001678; 4-05-00-01751 (Beilstein Handbook Reference); MLS002207286; DivK1c_001006; SPECTRUM1502249; SPBio_001138; AZ-8; 1,4-Dimethyl-7-isopropylazulen; CHEMBL1408759; DTXSID7045996; HMS503I13; KBio1_001006; KBio2_001678; KBio2_004246; KBio2_006814; KBio3_002454; Azulene,4-dimethyl-7-isopropyl-; NSC4714; NINDS_001006; 1, 4-Dimethyl-7-isopropylazulene; ZINC968478; HY-N6951; Tox21_111526; BBL027440; CCG-40099; s3995; STK801958; AKOS001082716; Tox21_111526_1; DB13329; LMPR0103410006; SDCCGMLS-0066686.P001; WLN: L57J B1 F1 IY1&1; IDI1_001006; Azulene,4-dimethyl-7-(1-methylethyl)-; NCGC00095836-01; NCGC00095836-03; NCGC00095836-05; NCGC00178373-01; 1,4-dimethyl-7-(1-methylethyl)-azulene; AS-13972; SMR001306801; DB-051592; Azulene, 7-isopropyl-1,4-dimethyl- (8CI); CS-0021588; FT-0626818; G0228; 7-isopropyl-1,4-dimethyl-azulene;Guaiazulene; EN300-16623; 1,4-Dimethyl-7-(1-methyl)-azulene (azulon); 1,4-Dimethyl-7-(1-methylethyl)azulene, 9CI; C09675; D01037; A827639; SR-05000002441; GUAIAZULENE (CONSTITUENT OF CHAMOMILE) [DSC]; Q3026266; SR-05000002441-1; BRD-K36719159-001-04-9; Z56347227
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CAS | 489-84-9 | |
PubChem CID | 3515 | |
ChEMBL ID | CHEMBL1408759 |
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: | 198.3 | ALogp: | 4.8 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 15 | QED Weighted: | 0.603 |
Caco-2 Permeability: | -4.633 | MDCK Permeability: | 0.00001610 |
Pgp-inhibitor: | 0.577 | Pgp-substrate: | 0.011 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.853 |
30% Bioavailability (F30%): | 0.983 |
Blood-Brain-Barrier Penetration (BBB): | 0.504 | Plasma Protein Binding (PPB): | 97.56% |
Volume Distribution (VD): | 0.95 | Fu: | 2.34% |
CYP1A2-inhibitor: | 0.917 | CYP1A2-substrate: | 0.941 |
CYP2C19-inhibitor: | 0.678 | CYP2C19-substrate: | 0.469 |
CYP2C9-inhibitor: | 0.548 | CYP2C9-substrate: | 0.804 |
CYP2D6-inhibitor: | 0.885 | CYP2D6-substrate: | 0.928 |
CYP3A4-inhibitor: | 0.547 | CYP3A4-substrate: | 0.627 |
Clearance (CL): | 5.405 | Half-life (T1/2): | 0.067 |
hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.06 |
Drug-inuced Liver Injury (DILI): | 0.795 | AMES Toxicity: | 0.205 |
Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.262 |
Skin Sensitization: | 0.059 | Carcinogencity: | 0.506 |
Eye Corrosion: | 0.451 | Eye Irritation: | 0.989 |
Respiratory Toxicity: | 0.01 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000347 | ![]() |
0.489 | D0EL2O | ![]() |
0.388 | ||
ENC000199 | ![]() |
0.447 | D06GIP | ![]() |
0.321 | ||
ENC000338 | ![]() |
0.438 | D0A1PX | ![]() |
0.300 | ||
ENC000368 | ![]() |
0.417 | D06IXT | ![]() |
0.299 | ||
ENC000342 | ![]() |
0.367 | D0U3DU | ![]() |
0.297 | ||
ENC000026 | ![]() |
0.365 | D0DJ1B | ![]() |
0.294 | ||
ENC000180 | ![]() |
0.354 | D06YPU | ![]() |
0.290 | ||
ENC001121 | ![]() |
0.339 | D0X0RI | ![]() |
0.288 | ||
ENC000365 | ![]() |
0.333 | D0R1QE | ![]() |
0.286 | ||
ENC000471 | ![]() |
0.327 | D0J6WW | ![]() |
0.282 |