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	Sabinene hydrate
	Molecular Formula	C10H18O
	IUPAC Name*	2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
	SMILES	CC(C)C12CCC(C1C2)(C)O
	InChI	InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3
	InChIKey	KXSDPILWMGFJMM-UHFFFAOYSA-N
	Synonyms	Sabinene hydrate; 4-Thujanol; 546-79-2; 2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol; 5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol; Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)-; FEMA No. 3239; cis-4-thujanol; Bicyclo(3.1.0)hexan-2-ol, 2-methyl-5-(1-methylethyl)-; cis-Sabinenhydrate; cis-Sabinene hydrate; Sabinene hydrate, cis; 4-Thujanol (natural); 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol; cis-Sabinenehydrate; cis-Sabinene hydrate (cis for IP vs Me); EINECS 208-911-7; (Z)-Sabinene hydrate; Sabinene hydrate trans (trans for IP vs. OH); trans-Sabinene hydrate (trans for IP vs. OH); sabinene hydrate (cis-); (1R,2S,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol; SCHEMBL438844; 2-Methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol; CHEBI:16377; DTXSID40862164; (1.alpha.,2.beta.,5.alpha.)-2-Methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol; 5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol-, (1.alpha.,2.beta.,5.alpha.)-; 4-Thujanol 100 microg/mL in Acetonitrile; DB-052630; FT-0632362; FT-0778147; Q27101876
	CAS	546-79-2
	PubChem CID	62367
	ChEMBL ID	NA

*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: Bicyclic 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:	154.25	ALogp:	2.1
HBD:	1	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	2
Heavy Atoms:	11	QED Weighted:	0.615

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.329	MDCK Permeability:	0.00002340
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.023
30% Bioavailability (F30%):	0.224

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.778	Plasma Protein Binding (PPB):	71.10%
Volume Distribution (VD):	1.222	Fu:	36.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.069	CYP1A2-substrate:	0.571
CYP2C19-inhibitor:	0.063	CYP2C19-substrate:	0.904
CYP2C9-inhibitor:	0.051	CYP2C9-substrate:	0.229
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.365
CYP3A4-inhibitor:	0.155	CYP3A4-substrate:	0.299

ADMET: Excretion

Clearance (CL):

14.208

Half-life (T1/2):

0.389

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.084
Drug-inuced Liver Injury (DILI):	0.039	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.076	Maximum Recommended Daily Dose:	0.049
Skin Sensitization:	0.14	Carcinogencity:	0.123
Eye Corrosion:	0.064	Eye Irritation:	0.958
Respiratory Toxicity:	0.112

*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
ENC002232		1.000			D07QKN		0.271
ENC005252		0.512			D04CSZ		0.234
ENC001814		0.381			D0H1QY		0.234
ENC001292		0.381			D01CKY		0.210
ENC000528		0.366			D0V8HA		0.196
ENC003100		0.358			D0L2LS		0.190
ENC001893		0.358			D0U3GL		0.184
ENC003098		0.349			D0Z1XD		0.184
ENC002220		0.349			D01JEU		0.182
ENC000331		0.341			D04ATM		0.181

*Note: the compound similarity was calculated by RDKIT.