Natural Product: ENC000098

NPs Basic Information

Download MOL File
Name
Guaiazulene
Molecular Formula C15H18
IUPAC Name*
1,4-dimethyl-7-propan-2-ylazulene
SMILES
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
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
InChIKey
FWKQNCXZGNBPFD-UHFFFAOYSA-N
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
CAS 489-84-9
PubChem CID 3515
ChEMBL ID CHEMBL1408759
*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: Guaianes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.504 Plasma Protein Binding (PPB): 97.56%
Volume Distribution (VD): 0.95 Fu: 2.34%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 5.405 Half-life (T1/2): 0.067

ADMET: Toxicity

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

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.