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	(4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
	Molecular Formula	C15H24
	IUPAC Name*	(4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
	SMILES	C/C/1=C/CCC(=C)C2CC(C2CC1)(C)C
	InChI	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-
	InChIKey	NPNUFJAVOOONJE-WDZFZDKYSA-N
	Synonyms	(4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; 13877-93-5; Cis-caryophyllene; 54061-81-3; (Z)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene; 87-44-5; .gamma.-Caryophyllene; Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-,[1R-(1R,4Z,9S)]-; .beta.-cis-Caryophyllene; 4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene; 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene; NSC11906; B-Caryophyllene Fcc; Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-; Cis-.beta.-caryophyllene; 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene #; Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-; Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R,4E,9S)]-; BBL001767; MFCD00019271; STK017347; AKOS005378035; VS-00870; 4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene; 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undeca-4-ene; (5Z)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undec-5-ene; (z)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene, AldrichCPR; CIS-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO(7.2.0)UNDECA-4-ENE; 882299-40-3
	CAS	87-44-5
	PubChem CID	5322111
	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: 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:	204.35	ALogp:	4.4
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.556	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0.095	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.929
30% Bioavailability (F30%):	0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.932	Plasma Protein Binding (PPB):	93.32%
Volume Distribution (VD):	2.412	Fu:	4.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.267	CYP1A2-substrate:	0.768
CYP2C19-inhibitor:	0.279	CYP2C19-substrate:	0.895
CYP2C9-inhibitor:	0.232	CYP2C9-substrate:	0.871
CYP2D6-inhibitor:	0.028	CYP2D6-substrate:	0.917
CYP3A4-inhibitor:	0.086	CYP3A4-substrate:	0.283

ADMET: Excretion

Clearance (CL):

7.557

Half-life (T1/2):

0.16

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.17
Drug-inuced Liver Injury (DILI):	0.105	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.046	Maximum Recommended Daily Dose:	0.461
Skin Sensitization:	0.394	Carcinogencity:	0.101
Eye Corrosion:	0.042	Eye Irritation:	0.829
Respiratory Toxicity:	0.123

*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
ENC001826		1.000			D0L2LS		0.262
ENC001663		0.673			D0D2VS		0.259
ENC002199		0.519			D0K0EK		0.250
ENC002652		0.519			D06CGB		0.247
ENC001469		0.491			D0A2AJ		0.247
ENC001297		0.446			D0Z1XD		0.244
ENC002990		0.414			D0F2AK		0.241
ENC001316		0.414			D0C7JF		0.241
ENC000800		0.390			D00ZFP		0.241
ENC001279		0.373			D04ATM		0.236

*Note: the compound similarity was calculated by RDKIT.