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	Isocaryophyllene
	Molecular Formula	C15H24
	IUPAC Name*	(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
	SMILES	C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1)(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-/t13-,14-/m1/s1
	InChIKey	NPNUFJAVOOONJE-FLFDDASRSA-N
	Synonyms	Isocaryophyllene; 118-65-0; (-)-ISOCARYOPHYLLENE; gamma-caryophyllene; Isocaryophyllene (80per cent); 87-44-5; (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; NRY8I0KNIR; CHEBI:5993; beta-Caryophyllen; Cis-caryophyllene; Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4Z,9S)-; g-Caryophyllene; NSC 11906; .gamma.-Caryophyllene; .beta.-cis-Caryophyllene; Caryophyllene (VAN); BHW853AU9H; UNII-NRY8I0KNIR; beta-Caryophyllene (natural); E-Caryophyllene; ss-Caryophyllene; 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))-; EINECS 201-746-1; EINECS 204-267-6; (-)--caryophyllene; (-)-E-Caryophyllene; AI3-36121; UNII-BHW853AU9H; 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene #; CCRIS 8094; CHEMBL448700; (1R,9S,E)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene; 2-Methylene-6,10,10-trimethylbicyclo(7.2.0)undec-5-ene; DTXSID10881246; CARYOPHYLLENE ISOCARYOPHYLLENE; ZINC30726969; (-)-Caryophyllene sum of enantiomers; LMPR0103120002; 4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene, (1R-(1R,4E,9S))-; BS-48823; CARYOPHYLLENE ISOCARYOPHYLLENE [MI]; CARYOPHYLLENE, ALPHA + BETA MIXT.; C09691; E75762; Q27106968; (1beta,9alpha)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undeca-4-ene; (1R-(1R,4Z,9S*))-4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene
	CAS	87-44-5
	PubChem CID	5281522
	ChEMBL ID	CHEMBL448700

*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:	-4.576	MDCK Permeability:	0.00001990
Pgp-inhibitor:	0.072	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.977
30% Bioavailability (F30%):	0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.566	Plasma Protein Binding (PPB):	90.63%
Volume Distribution (VD):	2.19	Fu:	13.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.458	CYP1A2-substrate:	0.796
CYP2C19-inhibitor:	0.345	CYP2C19-substrate:	0.891
CYP2C9-inhibitor:	0.327	CYP2C9-substrate:	0.842
CYP2D6-inhibitor:	0.063	CYP2D6-substrate:	0.897
CYP3A4-inhibitor:	0.143	CYP3A4-substrate:	0.288

ADMET: Excretion

Clearance (CL):

6.767

Half-life (T1/2):

0.259

ADMET: Toxicity

hERG Blockers:	0.033	Human Hepatotoxicity (H-HT):	0.217
Drug-inuced Liver Injury (DILI):	0.14	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.059	Maximum Recommended Daily Dose:	0.523
Skin Sensitization:	0.517	Carcinogencity:	0.241
Eye Corrosion:	0.449	Eye Irritation:	0.855
Respiratory Toxicity:	0.485

*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.