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	Thujopsene
	Molecular Formula	C15H24
	IUPAC Name*	(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene
	SMILES	CC1=CC[C@@]2(CCCC([C@]23[C@H]1C3)(C)C)C
	InChI	InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
	InChIKey	WXQGPFZDVCRBME-QEJZJMRPSA-N
	Synonyms	Thujopsene; (-)-Thujopsene; 470-40-6; WIDDRENE; Thujopsene, (-)-; Sesquichamene; cis-Thujopsene; E116U47P7N; (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene; cis-(-)-Thujopsene; Thujopsen; Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-; UNII-E116U47P7N; NSC-44707; (-)-widdrene; EINECS 207-426-8; NSC 44707; THUJOPSENE [MI]; CHEBI:9578; CYCLOPROPA(D)NAPHTHALENE, 1,1A,4,4A,5,6,7,8-OCTAHYDRO-2,4A,8,8-TETRAMETHYL-, (1AS-(1A.ALPHA.,4A.BETA.,8AR))-; ZINC8234295; AKOS015914102; LMPR0103860001; (-)-Thujopsene, >=97.0% (GC); C09740; A827133; Q15269711; (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene; (1AS-(1aalpha,4abeta,8aR))-1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalene; Cyclopropa(D)Naphthalene, 1,1A,4,4A,5,6,7,8-Octahydro-2,4A,8,8-Tetramethyl-, (1As,4As,8As)
	CAS	470-40-6
	PubChem CID	442402
	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:	4.8
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:	-4.58	MDCK Permeability:	0.00001740
Pgp-inhibitor:	0.032	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.92
30% Bioavailability (F30%):	0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.125	Plasma Protein Binding (PPB):	91.79%
Volume Distribution (VD):	2.292	Fu:	9.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.638	CYP1A2-substrate:	0.606
CYP2C19-inhibitor:	0.487	CYP2C19-substrate:	0.924
CYP2C9-inhibitor:	0.288	CYP2C9-substrate:	0.318
CYP2D6-inhibitor:	0.078	CYP2D6-substrate:	0.229
CYP3A4-inhibitor:	0.788	CYP3A4-substrate:	0.48

ADMET: Excretion

Clearance (CL):

17.875

Half-life (T1/2):

0.058

ADMET: Toxicity

hERG Blockers:	0.111	Human Hepatotoxicity (H-HT):	0.492
Drug-inuced Liver Injury (DILI):	0.037	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.601	Maximum Recommended Daily Dose:	0.684
Skin Sensitization:	0.537	Carcinogencity:	0.933
Eye Corrosion:	0.811	Eye Irritation:	0.87
Respiratory Toxicity:	0.95

*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
ENC002143		1.000			D0H1QY		0.250
ENC002262		0.500			D0L2LS		0.233
ENC003100		0.474			D0A2AJ		0.230
ENC001322		0.424			D0Z1XD		0.229
ENC002074		0.393			D04GJN		0.225
ENC001831		0.390			D01CKY		0.222
ENC002112		0.390			D01JEU		0.222
ENC003051		0.367			D0V8HA		0.217
ENC000588		0.367			D0U3GL		0.214
ENC001077		0.355			D0I2SD		0.211

*Note: the compound similarity was calculated by RDKIT.