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	(+)-Epi-alpha-bisabolol
	Molecular Formula	C15H26O
	IUPAC Name*	(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
	SMILES	CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)O
	InChI	InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1
	InChIKey	RGZSQWQPBWRIAQ-GJZGRUSLSA-N
	Synonyms	(+)-epi-alpha-bisabolol; alpha-Bisabolol; (+)-anymol; 76738-75-5; (2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol; U799YDE8BR; 515-69-5; CHEBI:68658; (S)-6-Methyl-2-((R)-4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol; 7-epi-.alpha.-Bisabolol; UNII-U799YDE8BR; alpha-Bisabolol, (+)-epi-; R-bisabolol; NSC606842; alpha -Bisabolol; (+)-epi-alpha-Bisabolol [MI]; epi-alpha-Bisabolol; CHEMBL519167; SCHEMBL1245143; ZINC968461; (+)-EPI-.ALPHA.-BISABOLOL; AKOS025295411; .ALPHA.-BISABOLOL, (+)-EPI-; 3-Cyclohexene-1-methanol, alpha,4-dimethyl-alpha-(4-methyl-3-penten-1-yl)-, (alphaS,1R)-; (+)-EPI-.ALPHA.-BISABOLOL [MI]; C20479; D88898; Q27137086; (2R)-6-methyl-2-[(1R)-4-methyl-1-cyclohex-3-enyl]hept-5-en-2-ol; 3-CYCLOHEXENE-1-METHANOL, .ALPHA.,4-DIMETHYL-.ALPHA.-(4-METHYL-3-PENTEN-1-YL)-, (.ALPHA.S,1R)-
	CAS	76738-75-5
	PubChem CID	1201551
	ChEMBL ID	CHEMBL519167

*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:	222.37	ALogp:	3.8
HBD:	1	HBA:	1
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.677

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.45	MDCK Permeability:	0.00001730
Pgp-inhibitor:	0.896	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.906
30% Bioavailability (F30%):	0.104

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.091	Plasma Protein Binding (PPB):	93.58%
Volume Distribution (VD):	2.439	Fu:	4.72%

ADMET: Metabolism

CYP1A2-inhibitor:	0.536	CYP1A2-substrate:	0.147
CYP2C19-inhibitor:	0.321	CYP2C19-substrate:	0.858
CYP2C9-inhibitor:	0.19	CYP2C9-substrate:	0.586
CYP2D6-inhibitor:	0.075	CYP2D6-substrate:	0.093
CYP3A4-inhibitor:	0.163	CYP3A4-substrate:	0.218

ADMET: Excretion

Clearance (CL):

16.481

Half-life (T1/2):

0.198

ADMET: Toxicity

hERG Blockers:	0.032	Human Hepatotoxicity (H-HT):	0.825
Drug-inuced Liver Injury (DILI):	0.026	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.008	Maximum Recommended Daily Dose:	0.056
Skin Sensitization:	0.938	Carcinogencity:	0.4
Eye Corrosion:	0.784	Eye Irritation:	0.974
Respiratory Toxicity:	0.029

*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
ENC005926		0.712			D0M1PQ		0.278
ENC001812		0.649			D0W6DG		0.232
ENC000511		0.532			D03VFL		0.210
ENC001981		0.527			D07QKN		0.210
ENC001641		0.474			D0S7WX		0.205
ENC000952		0.450			D0O1UZ		0.205
ENC001484		0.424			D0P1FO		0.189
ENC002339		0.403			D0OK5I		0.187
ENC003092		0.381			D05XQE		0.184
ENC001827		0.377			D0X7XG		0.183

*Note: the compound similarity was calculated by RDKIT.