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-Sesquiphellandrene
	Molecular Formula	C15H24
	IUPAC Name*	(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
	SMILES	C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1
	InChI	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1
	InChIKey	PHWISBHSBNDZDX-LSDHHAIUSA-N
	Synonyms	beta-Sesquiphellandrene; (-)-beta-Sesquiphellandrene; 20307-83-9; (-)-(6R,7S)-sesquiphellandrene; (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene; (-)-.beta.-Sesquiphellandrene; (R)-3-Methylene-6-((S)-6-methylhept-5-en-2-yl)cyclohex-1-ene; (R)-3-methylene-6-[(S)-6-methylhept-5-en-2-yl]-cyclohex-1-ene; .beta.-Sesquiphellandrene; T636HYS7CY; Cyclohexene, 3-[(1S)-1,5-dimethyl-4-hexen-1-yl]-6-methylene-, (3R)-; CYCLOHEXENE, 3-((1S)-1,5-DIMETHYL-4-HEXEN-1-YL)-6-METHYLENE-, (3R)-; CHEBI:64361; SESQUIPHELLANDRENE, (-)-.BETA.-; Q27133237; (6S)-2-Methyl-6-[(1R)-4-methylenecyclohex-2-enyl]hept-2-ene; (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohex-1-ene; 2-HEPTENE, 2-METHYL-6-(4-METHYLENE-2-CYCLOHEXEN-1-YL)-, (1'R,6S)-(-)-; 1353-10-2
	CAS	20307-83-9
	PubChem CID	12315492
	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:	5.4
HBD:	0	HBA:	0
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.547

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.535	MDCK Permeability:	0.00001690
Pgp-inhibitor:	0.588	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.27	Plasma Protein Binding (PPB):	97.46%
Volume Distribution (VD):	5.406	Fu:	2.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.879	CYP1A2-substrate:	0.355
CYP2C19-inhibitor:	0.377	CYP2C19-substrate:	0.859
CYP2C9-inhibitor:	0.354	CYP2C9-substrate:	0.382
CYP2D6-inhibitor:	0.031	CYP2D6-substrate:	0.308
CYP3A4-inhibitor:	0.534	CYP3A4-substrate:	0.454

ADMET: Excretion

Clearance (CL):

13.401

Half-life (T1/2):

0.219

ADMET: Toxicity

hERG Blockers:	0.091	Human Hepatotoxicity (H-HT):	0.817
Drug-inuced Liver Injury (DILI):	0.388	AMES Toxicity:	0.022
Rat Oral Acute Toxicity:	0.027	Maximum Recommended Daily Dose:	0.457
Skin Sensitization:	0.967	Carcinogencity:	0.755
Eye Corrosion:	0.402	Eye Irritation:	0.959
Respiratory Toxicity:	0.9

*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
ENC000383		0.511			D0M1PQ		0.367
ENC002218		0.414			D0W6DG		0.207
ENC002844		0.390			D03VFL		0.202
ENC001981		0.367			D0O1UZ		0.182
ENC000230		0.346			D0K5WS		0.178
ENC000311		0.346			D02VPX		0.175
ENC000796		0.344			D08SVH		0.171
ENC001455		0.333			D0T2PL		0.171
ENC000804		0.333			D02ZGI		0.171
ENC003092		0.328			D0P4MT		0.171

*Note: the compound similarity was calculated by RDKIT.