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	Xanthorrhizol
	Molecular Formula	C15H22O
	IUPAC Name*	2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]phenol
	SMILES	CC1=C(C=C(C=C1)[C@H](C)CCC=C(C)C)O
	InChI	InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1
	InChIKey	FKWGCEDRLNNZOZ-GFCCVEGCSA-N
	Synonyms	Xanthorrhizol; 30199-26-9; Xanthorrizol; (R)-5-(1,5-Dimethyl-4-hexenyl)-o-cresol; 2-methyl-5-[(2r)-6-methylhept-5-en-2-yl]phenol; 1,3,5,10-Bisabolatetraen-2-ol; Phenol, 5-[(1R)-1,5-dimethyl-4-hexenyl]-2-methyl-; Phenol, 5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methyl-; (-)-5-(1,5-Dimethyl-4-hexenyl)-2-methylphenol; (R)-5-(1-5-Dimethyl-4-hexenyl)-2-methylphenol; (R)-(-)-Xanthorrhizol; o-Cresol, 5-(1,5-dimethyl-4-hexenyl)-, (-)-; EINECS 250-090-2; Phenol, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (R)-; (-)-Xanthorrizol; (-)-Xanthorrhizol; (R)-(-)-Xanthorrizol; CHEMBL460033; Phenol, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (-)-; SCHEMBL14879579; DTXSID20184290; CHEBI:184290; ZINC2507487; BDBM50548726; HB4127; MFCD03453037; SMP1_000318; HY-112657; CS-0059020; 5-(1,5-Dimethyl-4-hexenyl)-2-methylphenol #; EN300-6736093; (R)-2-Methyl-5-(6-methylhept-5-en-2-yl)phenol; 5-[(1R)-1,5-dimethylhex-4-enyl]-2-methyl-phenol; 5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methylphenol; Z1513804374; Phenol,5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methyl-
	CAS	30199-26-9
	PubChem CID	93135
	ChEMBL ID	CHEMBL460033

*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:	218.33	ALogp:	5.1
HBD:	1	HBA:	1
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.703

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.591	MDCK Permeability:	0.00001550
Pgp-inhibitor:	0.646	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.976
30% Bioavailability (F30%):	0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.373	Plasma Protein Binding (PPB):	98.89%
Volume Distribution (VD):	6.396	Fu:	3.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.965	CYP1A2-substrate:	0.874
CYP2C19-inhibitor:	0.904	CYP2C19-substrate:	0.616
CYP2C9-inhibitor:	0.775	CYP2C9-substrate:	0.939
CYP2D6-inhibitor:	0.859	CYP2D6-substrate:	0.835
CYP3A4-inhibitor:	0.633	CYP3A4-substrate:	0.382

ADMET: Excretion

Clearance (CL):

13.225

Half-life (T1/2):

0.246

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.592
Drug-inuced Liver Injury (DILI):	0.053	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.026	Maximum Recommended Daily Dose:	0.755
Skin Sensitization:	0.661	Carcinogencity:	0.088
Eye Corrosion:	0.452	Eye Irritation:	0.987
Respiratory Toxicity:	0.346

*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
ENC000796		0.615			D0M1PQ		0.380
ENC000347		0.532			D06GIP		0.333
ENC002218		0.448			D0I8FI		0.317
ENC002786		0.413			D08HUC		0.313
ENC004988		0.373			D04PHC		0.300
ENC004349		0.365			D0W6DG		0.295
ENC004196		0.362			D0K5CB		0.294
ENC004195		0.362			D02ZJI		0.294
ENC001090		0.361			D07MOX		0.293
ENC004987		0.361			D0K4MH		0.284

*Note: the compound similarity was calculated by RDKIT.