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	Calamenene
	Molecular Formula	C15H22
	IUPAC Name*	(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
	SMILES	C[C@H]1CC[C@H](C2=C1C=CC(=C2)C)C(C)C
	InChI	InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
	InChIKey	PGTJIOWQJWHTJJ-STQMWFEESA-N
	Synonyms	CALAMENENE; cis-Calamenene; (+/-)-Cadina-1,3,5-triene; Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-cis)-; Calamenene, cis-(+/-)-; R8O22WBF8L; 483-77-2; 5C6W67N6XM; 72937-55-4; (-)-Calamenene; Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4R)-rel-; (1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene; (Z)-calamenene; 1-S-cis-Calamenene; Cadina-1,3,5-triene; 1S-CIS-CALAMENENE; UNII-R8O22WBF8L; UNII-5C6W67N6XM; CALAMENENE, (-)-; (1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene; CALAMENENE, CIS-(-)-; IT SHOULD BE NOTED THAT cis-calamenene is eluted late vs trans-calamenene; DTXSID40880702; DTXSID501042907; (1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene; ZINC85880350; (-)-CADINA-1,3,5-TRIENE; Q63398612; (1S-cis)-1,6-Dimethyl-4-(1-methylethyl)-1,2,3,4-tetrahydronaphthalene; 1,2,3,4-tetrahydro-1,6-dimethyl-4(1-methylethyl)-(1s-cis)-naphthalene; (1S,4S)-1,2,3,4-TETRAHYDRO-1,6-DIMETHYL-4-(1-METHYLETHYL)NAPHTHALENE; naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4- (1-methylethyl)-, (1S-cis)-; NAPHTHALENE, 1,6-DIMETHYL-4-(1-METHYLETHYL)-1,2,3,4-TETRAHYDRO-, (1S-Z)-
	CAS	483-77-2
	PubChem CID	6429077
	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:	202.33	ALogp:	5.1
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.595

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.511	MDCK Permeability:	0.00001400
Pgp-inhibitor:	0.939	Pgp-substrate:	0.076
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.997
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.354	Plasma Protein Binding (PPB):	96.65%
Volume Distribution (VD):	3.72	Fu:	4.09%

ADMET: Metabolism

CYP1A2-inhibitor:	0.659	CYP1A2-substrate:	0.94
CYP2C19-inhibitor:	0.719	CYP2C19-substrate:	0.945
CYP2C9-inhibitor:	0.622	CYP2C9-substrate:	0.908
CYP2D6-inhibitor:	0.085	CYP2D6-substrate:	0.88
CYP3A4-inhibitor:	0.566	CYP3A4-substrate:	0.786

ADMET: Excretion

Clearance (CL):

11.225

Half-life (T1/2):

0.075

ADMET: Toxicity

hERG Blockers:	0.08	Human Hepatotoxicity (H-HT):	0.232
Drug-inuced Liver Injury (DILI):	0.474	AMES Toxicity:	0.362
Rat Oral Acute Toxicity:	0.34	Maximum Recommended Daily Dose:	0.942
Skin Sensitization:	0.178	Carcinogencity:	0.516
Eye Corrosion:	0.544	Eye Irritation:	0.611
Respiratory Toxicity:	0.381

*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
ENC001821		1.000			D06GIP		0.373
ENC002065		0.556			D01JMC		0.258
ENC001823		0.547			D04CSZ		0.250
ENC000471		0.377			D0A3HB		0.250
ENC003087		0.367			D05VIX		0.236
ENC000679		0.345			D0J6WW		0.235
ENC000368		0.333			D0BZ7W		0.230
ENC001308		0.328			D0X0RI		0.226
ENC000180		0.327			D06IXT		0.225
ENC003090		0.323			D08QMX		0.225

*Note: the compound similarity was calculated by RDKIT.