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	Isolongifolene
	Molecular Formula	C15H24
	IUPAC Name*	(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
	SMILES	CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C
	InChI	InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1
	InChIKey	CQUAYTJDLQBXCQ-NHYWBVRUSA-N
	Synonyms	Isolongifolene; (-)-Isolongifolene; 1135-66-6; iso-Longifolene; Isolongifolene, (-)-; (+/-)-Isolongifolene; Isolongifolene, (+/-)-; E0LN4V7EY4; PX6N25M90H; 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-; 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-; 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (+/-)-; 2H-2,4a-Methanonaphthalene,1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-; 17015-38-2; UNII-E0LN4V7EY4; EINECS 214-494-2; (1R)-2,2,7,7-Tetramethyltricyclo[6.2.1.01.6]undec-5-ene; DSSTox_CID_24518; DSSTox_RID_80285; UNII-PX6N25M90H; DSSTox_GSID_44518; CHEMBL3183415; DTXSID1044518; HY-N7363; ZINC2584367; Tox21_302253; MFCD00042616; (-)-Isolongifolene(-)-Isolongifolene; (2S)-1,3,4,5,6,7-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene; NCGC00255851-01; CAS-1135-66-6; CS-0113874; 135I666; J-002993; Q63392412; (-)-Isolongifolene, >=98.0% (sum of enantiomers, GC); 2H-2.ALPHA.,4A.ALPHA.-METHANONAPHTHALENE, 1,3,4,5,6,7-HEXAHYDRO-1,1,5,5-TETRAMETHYL-, (+/-)-; 2H-2alpha,4aalpha-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (+/-)-
	CAS	1135-66-6
	PubChem CID	11127402
	ChEMBL ID	CHEMBL3183415

*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:	5.0
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	3
Heavy Atoms:	15	QED Weighted:	0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.519	MDCK Permeability:	0.00001000
Pgp-inhibitor:	0.358	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.53
30% Bioavailability (F30%):	0.216

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.213	Plasma Protein Binding (PPB):	95.93%
Volume Distribution (VD):	1.929	Fu:	4.67%

ADMET: Metabolism

CYP1A2-inhibitor:	0.267	CYP1A2-substrate:	0.893
CYP2C19-inhibitor:	0.639	CYP2C19-substrate:	0.933
CYP2C9-inhibitor:	0.488	CYP2C9-substrate:	0.908
CYP2D6-inhibitor:	0.071	CYP2D6-substrate:	0.825
CYP3A4-inhibitor:	0.251	CYP3A4-substrate:	0.226

ADMET: Excretion

Clearance (CL):

4.36

Half-life (T1/2):

0.061

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.455
Drug-inuced Liver Injury (DILI):	0.041	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.076	Maximum Recommended Daily Dose:	0.889
Skin Sensitization:	0.235	Carcinogencity:	0.373
Eye Corrosion:	0.961	Eye Irritation:	0.981
Respiratory Toxicity:	0.97

*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
ENC002074		0.466			D0H1QY		0.321
ENC001135		0.414			D0V8HA		0.259
ENC000481		0.400			D0L2LS		0.247
ENC002143		0.390			D0Z1XD		0.244
ENC001080		0.390			D0U3GL		0.244
ENC002337		0.349			D08QKJ		0.239
ENC003049		0.349			D0Q6NZ		0.230
ENC001810		0.349			D04GJN		0.225
ENC005519		0.340			D0I2SD		0.225
ENC000085		0.340			D01JEU		0.222

*Note: the compound similarity was calculated by RDKIT.