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	beta-Ocimene
	Molecular Formula	C10H16
	IUPAC Name*	(3E)-3,7-dimethylocta-1,3,6-triene
	SMILES	CC(=CC/C=C(\C)/C=C)C
	InChI	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
	InChIKey	IHPKGUQCSIINRJ-CSKARUKUSA-N
	Synonyms	(E)-beta-ocimene; OCIMENE; trans-beta-Ocimene; 3779-61-1; (E)-3,7-Dimethylocta-1,3,6-triene; (3E)-3,7-dimethylocta-1,3,6-triene; 1,3,6-Octatriene, 3,7-dimethyl-; beta-Ocimene; 13877-91-3; trans-Ocimene; Ocimene, beta-; 3,7-DIMETHYL-1,3,6-OCTATRIENE; Ocimene trans-beta-form; 3,7-dimethyl-1,3E,6-octatriene; .beta.-Ocimene; 1,3,6-Octatriene, 3,7-dimethyl-, (E)-; (E)-Ocimene; FEMA No. 3539; .beta.-trans-Ocimene; trans-.beta.-Ocimene; Ocimene, trans-.beta.-; trans-3,7-Dimethyl-1,3,6-Octatriene; (3E)-3,7-Dimethyl-1,3,6-octatriene; (E)-3,7-Dimethyloctatriene; 38BQ4UYY06; 3,7-Dimethyl-1,3,6-octatriene (natural); CHEBI:64280; 3,7-DIMETHYLOCTA-1,3,6-TRIENE, (E)-; E-3,7-Dimethyl-1,3,6-octatriene; trans-3,7-dimethylocta-1,3,6-triene; UNII-38BQ4UYY06; UNII-V96I2PX4L5; 1,3,6-Octatriene,3,7-dimethyl-; p-Ocimene; Ocimene, trans; E-beta-Ocimene; beta-trans-Ocimene; t-.beta.-Ocimene; Ocimene (E); EINECS 223-241-5; EINECS 237-641-2; beta -trans-Ocimene; trans-beta -Ocimene; ocimene (e-beta-); (3E)-beta-ocimene; (E)-beta -Ocimene; beta -(E)-Ocimene; .beta.-(E)-Ocimene; (E)- .beta.-Ocimene; .beta.-Ocimene, (E)-; bmse000964; 1,3,6-Octatriene, 3,7-dimethyl-, (3E)-; 3,7-Dimethyl-(E)-Octatriene; V96I2PX4L5; CHEMBL2228374; DTXSID8040567; OCIMENE TRANS-.BETA.-FORM; .BETA.-OCIMENE, (3E)-; ZINC1531618; Octatriene, 3,7-dimethyl-, (E)-; AKOS015903787; (e)-3,7-dimethyl-1,3,6-octatriene; LMPR0102010021; 3,7-Dimethyl-(E)-1,3,6-Octatriene; beta-Ocimene 100 microg/mL in Methanol; OCIMENE TRANS-.BETA.-FORM [MI]; AS-80273; (3E)-3,7-dimethyl-octa-1,3,6-triene; DIMETHYL-1,3,6-OCTATRIENE [FHFI]; C09873; 3,7-DIMETHYLOCTA-1,3,6-TRIENE, (3E)-; J-007176; Q26777012
	CAS	3779-61-1
	PubChem CID	5281553
	ChEMBL ID	CHEMBL2228374

*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: Acyclic 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:	4.3
HBD:	0	HBA:	0
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.402

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.427	MDCK Permeability:	0.00003080
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.091
30% Bioavailability (F30%):	0.436

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.943	Plasma Protein Binding (PPB):	93.30%
Volume Distribution (VD):	3.872	Fu:	8.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.777	CYP1A2-substrate:	0.581
CYP2C19-inhibitor:	0.31	CYP2C19-substrate:	0.854
CYP2C9-inhibitor:	0.082	CYP2C9-substrate:	0.906
CYP2D6-inhibitor:	0.079	CYP2D6-substrate:	0.787
CYP3A4-inhibitor:	0.047	CYP3A4-substrate:	0.259

ADMET: Excretion

Clearance (CL):

13.401

Half-life (T1/2):

0.684

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.827
Drug-inuced Liver Injury (DILI):	0.042	AMES Toxicity:	0.19
Rat Oral Acute Toxicity:	0.04	Maximum Recommended Daily Dose:	0.213
Skin Sensitization:	0.892	Carcinogencity:	0.845
Eye Corrosion:	0.976	Eye Irritation:	0.992
Respiratory Toxicity:	0.925

*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
ENC000526		1.000			D0M1PQ		0.268
ENC001564		0.610			D0H6VY		0.240
ENC001664		0.610			D05XQE		0.229
ENC001566		0.500			D09XWD		0.213
ENC002306		0.385			D0S7WX		0.186
ENC001434		0.375			D03VFL		0.182
ENC001424		0.375			D0F1GS		0.162
ENC001718		0.368			D0Z4NI		0.162
ENC001641		0.367			D0Q6DX		0.161
ENC000314		0.360			D06BLQ		0.157

*Note: the compound similarity was calculated by RDKIT.