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	Perillyl alcohol
	Molecular Formula	C10H16O
	IUPAC Name*	(4-prop-1-en-2-ylcyclohexen-1-yl)methanol
	SMILES	CC(=C)C1CCC(=CC1)CO
	InChI	InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3
	InChIKey	NDTYTMIUWGWIMO-UHFFFAOYSA-N
	Synonyms	PERILLYL ALCOHOL; 536-59-4; Perilla alcohol; Perillol; Isocarveol; p-Mentha-1,8-dien-7-ol; Hydrocumin alcohol; 1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-; Dihydrocuminyl alcohol; Iso-carveol; 4-Isopropenylcyclohex-1-en-1-ylmethanol; (4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol; 4-Isopropenyl-cyclohex-1-ene-1-methanol; Dihydrocuminic alcohol; 4-Isopropenyl-1-cyclohexene carbinol; FEMA No. 2664; (4-prop-1-en-2-ylcyclohexen-1-yl)methanol; 1-Hydroxymethyl-4-isopropenyl-1-cyclohexene; 4-(1-Methylethenyl)-1-cyclohexene-1-methanol; [4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol; CHEBI:15420; 1,8-p-Menthadien-7-ol; Cyclohex-1-ene-1-methanol, 4-(1-methylethenyl)-; Para-mentha-1,8-dien-7-ol; Perillic alcohol; CHEMBL444711; 319R5C7293; (4-(prop-1-en-2-yl)cyclohex-1-enyl)methanol; Dl-perillyl alcohol; NSC 641066; EINECS 208-639-9; perill alcohol; 1-perillalcohol; CCRIS 8461; UNII-319R5C7293; dihydrocuminyl alcoholn; l(-)-perillyl alcohol; Spectrum2_000838; Spectrum3_001974; BENCYNOATEHYDROCHLORIDE; BSPBio_003574; STERCOBILINHYDROCHLORIDE; SCHEMBL296111; SPECTRUM1505297; SPBio_000795; PERILLYL ALCOHOL [INCI]; DTXSID4052180; KBio3_002951; (+/-)-PERILLYL ALCOHOL; HY-N7000; 4-Isopropenyl-1-cyclohexene-methanol; BDBM50252404; CCG-40267; MFCD00001567; s3853; 4-isopropenyl-cyclohex-1-enylmethanol; AKOS006227854; CS-W019441; SB45076; SDCCGMLS-0066882.P001; NCGC00095297-01; NCGC00095297-02; NCGC00095297-03; AC-35110; P-MENTHA-1,8-DIEN-7-OL [FHFI]; (4-Isopropenyl-1-cyclohexen-1-yl)methanol; DB-065484; DB-071728; FT-0627990; FT-0690515; EN300-97783; A870664; SR-05000002384; SR-05000002384-1; BRD-A13323580-001-03-0; Q15391928; Z1198147170; F9405E33-6136-4D27-A15E-C10CDC8C9AC4; (+/-)-1-CYCLOHEXENE-1-METHANOL, 4-(1-METHYLETHENYL)-
	CAS	536-59-4
	PubChem CID	10819
	ChEMBL ID	CHEMBL444711

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Menthane monoterpenoids	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:	152.23	ALogp:	2.1
HBD:	1	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.271	MDCK Permeability:	0.00001430
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.947
30% Bioavailability (F30%):	0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.967	Plasma Protein Binding (PPB):	53.37%
Volume Distribution (VD):	1.308	Fu:	39.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.292	CYP1A2-substrate:	0.291
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.474
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.342
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.803
CYP3A4-inhibitor:	0.025	CYP3A4-substrate:	0.244

ADMET: Excretion

Clearance (CL):

9.169

Half-life (T1/2):

0.724

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.281
Drug-inuced Liver Injury (DILI):	0.06	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.658
Skin Sensitization:	0.439	Carcinogencity:	0.937
Eye Corrosion:	0.244	Eye Irritation:	0.983
Respiratory Toxicity:	0.833

*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
ENC000555		0.583			D03KEK		0.196
ENC001066		0.583			D0O1UZ		0.192
ENC003092		0.574			D0YH0N		0.178
ENC002276		0.477			D05HXX		0.176
ENC005926		0.407			D0P4MT		0.164
ENC001816		0.405			D07VFD		0.164
ENC002339		0.396			D0Z8SF		0.163
ENC002219		0.390			D0B4RU		0.160
ENC000194		0.372			D06CGB		0.159
ENC001437		0.365			D0K0EK		0.156

*Note: the compound similarity was calculated by RDKIT.