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	Bisabolol oxide B
	Molecular Formula	C15H26O2
	IUPAC Name*	2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol
	SMILES	CC1=CCC(CC1)C2(CCC(O2)C(C)(C)O)C
	InChI	InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3
	InChIKey	RKBAYVATPNYHLW-UHFFFAOYSA-N
	Synonyms	Bisabolol oxide B; 55399-12-7; alpha-Bisabolol oxide B; Tetrahydro-alpha,alpha,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)furan-2-methanol; 2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol; Bisabolol oxide II; .alpha.-Bisabolol oxide B; Bisabololoxide B; EINECS 259-624-9; (-)-alpha-Bisabolol oxide B; SCHEMBL10865738; CHEBI:80720; DTXSID30949059; 2-((2S,5S)-5-Methyl-5-((S)-4-methylcyclohex-3-en-1-yl)tetrahydrofuran-2-yl)propan-2-ol; 2-[5-Methyl-5-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2-furanyl]-2-propanol #; 2-Furanmethanol, tetrahydro-.alpha.,.alpha.,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)-; 2-Furanmethanol, tetrahydro-.alpha.,.alpha.,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)-, [2S-[2.alpha.,5.beta.(R)]]-; Q27149762; 2-Furanmethanol, tetrahydro-alpha,alpha,5-trimethyl-5-(methyl-3-cyclohexen-1-yl)-; Tetrahydro-alpha,alpha,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)-2-furanmethanol
	CAS	55399-12-7
	PubChem CID	117301
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Tetrahydrofurans Subclass: No Rank at Level Subclass Direct Parent: Tetrahydrofurans	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:	238.37	ALogp:	2.5
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.5	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.731

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.422	MDCK Permeability:	0.00001600
Pgp-inhibitor:	0.022	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.181
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.415	Plasma Protein Binding (PPB):	93.97%
Volume Distribution (VD):	1.42	Fu:	5.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.049	CYP1A2-substrate:	0.24
CYP2C19-inhibitor:	0.055	CYP2C19-substrate:	0.897
CYP2C9-inhibitor:	0.081	CYP2C9-substrate:	0.276
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.419
CYP3A4-inhibitor:	0.039	CYP3A4-substrate:	0.213

ADMET: Excretion

Clearance (CL):

11.73

Half-life (T1/2):

0.287

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.223
Drug-inuced Liver Injury (DILI):	0.04	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.012	Maximum Recommended Daily Dose:	0.303
Skin Sensitization:	0.554	Carcinogencity:	0.382
Eye Corrosion:	0.033	Eye Irritation:	0.505
Respiratory Toxicity:	0.122

*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
ENC002289		0.476			D07QKN		0.322
ENC002827		0.476			D0K0EK		0.235
ENC003255		0.475			D0C7JF		0.227
ENC000511		0.471			D04GJN		0.226
ENC004619		0.422			D02VPX		0.223
ENC004620		0.422			D0B4RU		0.222
ENC004616		0.422			D0N1TP		0.219
ENC002420		0.391			D02ZGI		0.219
ENC004225		0.388			D05BTM		0.219
ENC004617		0.379			D0T2PL		0.219

*Note: the compound similarity was calculated by RDKIT.