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
	Molecular Formula	C10H16
	IUPAC Name*	4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane
	SMILES	CC(C)C12CCC(=C)C1C2
	InChI	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
	InChIKey	NDVASEGYNIMXJL-UHFFFAOYSA-N
	Synonyms	SABINENE; 3387-41-5; 4(10)-Thujene; Sabinen; 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane; Bicyclo[3.1.0]hexane, 4-methylene-1-(1-methylethyl)-; 1-Isopropyl-4-methylenebicyclo[3.1.0]hexane; Thuj-4(10)-ene; CHEBI:50027; THUJENE, 4(10)-; 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane; MFCD00064917; NSC 407278; NSC-407278; (+/-)-Sabinene; 4-Methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane; Sabinene, natural, 75%; CHEMBL452687; BCP25950; NSC407278; AKOS024318970; 4(10)-Thujene pound>>Thuj-4(10)-ene; DB-048514; HY-108943; (+/-)-Sabinene 100 microg/mL in Methanol; CS-0032596; FT-0634821; FT-0674491; FT-0674492; SABINENE, 75% (STABILIZED WITH TBC); 5-isopropyl-2-methylene-bicyclo[3.1.0]hexane; E75933; EN300-250199; 387S415; Q421278; 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane; J-019353
	CAS	3387-41-5
	PubChem CID	18818
	ChEMBL ID	CHEMBL452687

*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:	136.23	ALogp:	3.1
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	10	QED Weighted:	0.481

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.4	MDCK Permeability:	0.00002310
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.304
30% Bioavailability (F30%):	0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.976	Plasma Protein Binding (PPB):	69.45%
Volume Distribution (VD):	1.169	Fu:	29.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.497	CYP1A2-substrate:	0.384
CYP2C19-inhibitor:	0.123	CYP2C19-substrate:	0.9
CYP2C9-inhibitor:	0.113	CYP2C9-substrate:	0.398
CYP2D6-inhibitor:	0.045	CYP2D6-substrate:	0.744
CYP3A4-inhibitor:	0.108	CYP3A4-substrate:	0.273

ADMET: Excretion

Clearance (CL):

11.198

Half-life (T1/2):

0.194

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.119
Drug-inuced Liver Injury (DILI):	0.155	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.088	Maximum Recommended Daily Dose:	0.156
Skin Sensitization:	0.059	Carcinogencity:	0.305
Eye Corrosion:	0.189	Eye Irritation:	0.976
Respiratory Toxicity:	0.305

*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
ENC000520		0.421			D0H1QY		0.191
ENC000653		0.366			D04CSZ		0.191
ENC002232		0.366			D0K5WS		0.180
ENC000482		0.350			D06JPB		0.176
ENC003109		0.333			D0G5CF		0.172
ENC002110		0.333			D08SVH		0.172
ENC002553		0.308			D0A2AJ		0.167
ENC002220		0.302			D08KVZ		0.164
ENC000388		0.302			D0TQ1G		0.164
ENC003098		0.302			D02VPX		0.163

*Note: the compound similarity was calculated by RDKIT.