EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

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

	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:	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:

Similar NPs					Similar Drugs
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

*Note: the compound similarity was calculated by RDKIT.