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	alpha-Curcumene
	Molecular Formula	C15H22
	IUPAC Name*	1-methyl-4-(6-methylhept-5-en-2-yl)benzene
	SMILES	CC1=CC=C(C=C1)C(C)CCC=C(C)C
	InChI	InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3
	InChIKey	VMYXUZSZMNBRCN-UHFFFAOYSA-N
	Synonyms	alpha-Curcumene; Curcumene; Ar-Curcumene; 1-methyl-4-(6-methylhept-5-en-2-yl)benzene; 644-30-4; 2-Methyl-6-p-tolyl-2-heptene; 1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene; aryl-curcumene; 2-Heptene, 2-methyl-6-p-tolyl-; aromatic curcumene; .alpha.-Curcumene; Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-; S24T013WOF; UNII-S24T013WOF; alpha-Cucurmene; Curcumene <AR>; CHEMBL4210821; CHEBI:62757; DTXSID90862351; (+/-)-.ALPHA.-CURCUMENE; FT-0778157; 1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene #; 1-(1,5-dimethyl-hex-4-enyl)-4-methyl-benzene; Q27132148
	CAS	644-30-4
	PubChem CID	92139
	ChEMBL ID	CHEMBL4210821

*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:	202.33	ALogp:	5.4
HBD:	0	HBA:	0
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.586

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.375	MDCK Permeability:	0.00001290
Pgp-inhibitor:	0.787	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.666
30% Bioavailability (F30%):	0.831

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.24	Plasma Protein Binding (PPB):	98.59%
Volume Distribution (VD):	4.736	Fu:	3.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.95	CYP1A2-substrate:	0.846
CYP2C19-inhibitor:	0.851	CYP2C19-substrate:	0.815
CYP2C9-inhibitor:	0.826	CYP2C9-substrate:	0.875
CYP2D6-inhibitor:	0.456	CYP2D6-substrate:	0.579
CYP3A4-inhibitor:	0.503	CYP3A4-substrate:	0.512

ADMET: Excretion

Clearance (CL):

12.748

Half-life (T1/2):

0.068

ADMET: Toxicity

hERG Blockers:	0.028	Human Hepatotoxicity (H-HT):	0.515
Drug-inuced Liver Injury (DILI):	0.043	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.025	Maximum Recommended Daily Dose:	0.034
Skin Sensitization:	0.589	Carcinogencity:	0.089
Eye Corrosion:	0.49	Eye Irritation:	0.985
Respiratory Toxicity:	0.028

*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
ENC000804		0.615			D0M1PQ		0.396
ENC000199		0.511			D06YPU		0.333
ENC002218		0.464			D0R1QE		0.328
ENC005262		0.381			D0G2KD		0.304
ENC000846		0.371			D0X0WU		0.296
ENC000233		0.370			D06OIV		0.286
ENC002844		0.367			D01AJY		0.274
ENC000221		0.347			D0BZ7W		0.274
ENC000230		0.346			D06GIP		0.273
ENC000311		0.346			D04VMT		0.271

*Note: the compound similarity was calculated by RDKIT.