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	Caryophyllene oxide
	Molecular Formula	C15H24O
	IUPAC Name*	(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
	SMILES	C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2
	InChI	InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
	InChIKey	NVEQFIOZRFFVFW-RGCMKSIDSA-N
	Synonyms	Caryophyllene oxide; (-)-Caryophyllene oxide; 1139-30-6; beta-Caryophyllene oxide; beta-Caryophyllene epoxide; (-)-Epoxycaryophyllene; (-)Carophyllene oxide; trans-caryophyllene oxide; Epoxycaryophyllene; CHEMBL508894; S2XU9K448U; CHEBI:67818; .beta.-Caryophyllene oxide; (1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane; (-)-Epoxydihydrocaryophyllene; Caryophyllene Oxide 1000 microg/mL in Isopropanol; (-)-.beta.-Caryophyllene epoxide; (-)-BETA-CARYOPHYLLENE EPOXIDE; (1R,4R,6R,10S)-4,12,12-TRIMETHYL-9-METHYLIDENE-5-OXATRICYCLO[8.2.0.0?,?]DODECANE; 5-Oxatricyclo(8.2.0.0(4,6))dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)-; 5-Oxatricyclo(8.2.0.04,6)dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)-; MFCD00134216; UNII-S2XU9K448U; HSDB 5466; EINECS 214-519-7; trimethyl(methylene)[?]; DSSTox_CID_30138; DSSTox_GSID_51586; CARYOPHYLLENE, EPOXIDE; SCHEMBL127077; DTXSID4051586; FEMA NO. 4085; (-)-Caryophyllene oxide, 95%; HY-N3544; ZINC2083320; Tox21_303807; 4,11,11-Trimethyl-8-methylene-5-oxatricyclo(8.2.0.0(4,6))dodecane; BDBM50241720; s3983; AKOS030241571; CCG-208462; 4,12,12-Trimethyl-9-methylene-5-oxatricyclo(8.2.0.04,6)dodecane, (1R,4R,6R,10S)-; NCGC00357089-01; AS-58060; .BETA.-CARYOPHYLLENE OXIDE [FHFI]; CAS-1139-30-6; 4.BETA.,5.ALPHA.-EPOXYCARYOPHYLLENE; CS-0023810; CARYOPHYLLENE 4.BETA.,5.ALPHA.-OXIDE; (-)-BETA-CARYOPHYLLENE EPOXIDE [HSDB]; C16908; CARYOPHYLLENE 4.BETA.,5.ALPHA.-EPOXIDE; E80731; SR-05000002236; SR-05000002236-2; W-108611; (-)-Caryophyllene oxide, analytical reference material; (1R,4R,5R,9S)-4,5-epoxycaryophyllan-8(13)-ene; Q27136294; (-)-Caryophyllene oxide, >=99.0% (sum of enantiomers, GC); (1R,4R,6R,10S)-9-Methylene-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0(4,6])dodecane; 4-12,12-TRIMETHYL-9-METHYLENE-5-OXATRICYLO (8.2.0.04,6) DODECANE; (1R-(1R,4R,6R,10S))-4,12,12-Trimethyl-9-methylene-5-oxatricyclo(8.2.0.04,6)dodecane; 105120-46-5; 5-Oxatricyclo(8.2.0.0(sup 4,6))dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)-; 5-OXATRICYCLO(8.2.0.04,6)DODECANE, 4,12,12-TRIMETHYL-9-METHYLENE-, (1R-(1R,4R,6R,10S))-
	CAS	1139-30-6
	PubChem CID	1742210
	ChEMBL ID	CHEMBL508894

*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:	220.35	ALogp:	3.6
HBD:	0	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	12.5	Aromatic Rings:	3
Heavy Atoms:	16	QED Weighted:	0.43

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.673	MDCK Permeability:	0.00002050
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.338
30% Bioavailability (F30%):	0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.249	Plasma Protein Binding (PPB):	82.27%
Volume Distribution (VD):	1.279	Fu:	18.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.172	CYP1A2-substrate:	0.549
CYP2C19-inhibitor:	0.177	CYP2C19-substrate:	0.916
CYP2C9-inhibitor:	0.267	CYP2C9-substrate:	0.383
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.809
CYP3A4-inhibitor:	0.077	CYP3A4-substrate:	0.339

ADMET: Excretion

Clearance (CL):

6.458

Half-life (T1/2):

0.17

ADMET: Toxicity

hERG Blockers:	0.046	Human Hepatotoxicity (H-HT):	0.281
Drug-inuced Liver Injury (DILI):	0.397	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.071	Maximum Recommended Daily Dose:	0.816
Skin Sensitization:	0.413	Carcinogencity:	0.149
Eye Corrosion:	0.597	Eye Irritation:	0.774
Respiratory Toxicity:	0.873

*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
ENC001297		0.527			D0C7JF		0.293
ENC001630		0.491			D0L2LS		0.282
ENC001565		0.491			D0D2VS		0.280
ENC001563		0.491			D0U3GL		0.280
ENC001826		0.491			D0Z1XD		0.280
ENC002256		0.450			D04VIS		0.273
ENC001663		0.441			D0S3WH		0.266
ENC002543		0.441			D0H1QY		0.259
ENC002110		0.393			D0K0EK		0.256
ENC003084		0.393			D06XMU		0.256

*Note: the compound similarity was calculated by RDKIT.