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	alpha-Cadinol
	Molecular Formula	C15H26O
	IUPAC Name*	(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
	SMILES	CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C
	InChI	InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
	InChIKey	LHYHMMRYTDARSZ-BYNSBNAKSA-N
	Synonyms	alpha-Cadinol; 481-34-5; l-alpha-Cadinol; Cadin-4-en-10-ol; (-)-alpha-Cadinol; DC0YJ4816P; l-.alpha.-Cadinol; (-)-.alpha.-Cadinol; (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol; .alpha.-Cadinol; a-Cadinol; (1R,4S,4aR,8aR)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol; 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4S,4aR,8aR)-; CADINOL, ALPHA-; alpha-Cadinol, (-)-; UNII-DC0YJ4816P; CHEMBL486795; SCHEMBL4276031; CHEBI:132905; DTXSID701017679; .ALPHA.-CADINOL, (-)-; Q4734900; (1R-(1.ALPHA.,4.BETA.,4A.BETA.,8A.ALPHA.))-; 1-NAPHTHALENOL, 1,2,3,4,4A,7,8,8A-OCTAHYDRO-1,6-DIMETHYL-4-(1-METHYLETHYL)-,; (1R,4S,4AR,8AR)-1,2,3,4,4A,7,8,8A-OCTAHYDRO-1,6-DIMETHYL-4-(1-METHYLETHYL)-1-NAPHTHALENOL; (1R,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
	CAS	481-34-5
	PubChem CID	10398656
	ChEMBL ID	CHEMBL486795

*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:	222.37	ALogp:	3.3
HBD:	1	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	20.2	Aromatic Rings:	2
Heavy Atoms:	16	QED Weighted:	0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.319	MDCK Permeability:	0.00001970
Pgp-inhibitor:	0.005	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.948
30% Bioavailability (F30%):	0.253

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.093	Plasma Protein Binding (PPB):	95.97%
Volume Distribution (VD):	1.824	Fu:	2.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.62	CYP1A2-substrate:	0.638
CYP2C19-inhibitor:	0.237	CYP2C19-substrate:	0.913
CYP2C9-inhibitor:	0.425	CYP2C9-substrate:	0.511
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.159
CYP3A4-inhibitor:	0.157	CYP3A4-substrate:	0.536

ADMET: Excretion

Clearance (CL):

7.305

Half-life (T1/2):

0.345

ADMET: Toxicity

hERG Blockers:	0.033	Human Hepatotoxicity (H-HT):	0.239
Drug-inuced Liver Injury (DILI):	0.357	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.024	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.117	Carcinogencity:	0.053
Eye Corrosion:	0.477	Eye Irritation:	0.776
Respiratory Toxicity:	0.074

*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
ENC005930		0.630			D04CSZ		0.333
ENC005929		0.630			D04GJN		0.291
ENC005928		0.630			D0P1FO		0.259
ENC000800		0.527			D0L2LS		0.256
ENC002227		0.527			D0Z1XD		0.253
ENC003125		0.509			D07QKN		0.250
ENC003050		0.492			D0I2SD		0.247
ENC004025		0.483			D0V2JK		0.245
ENC000831		0.474			D0K0EK		0.244
ENC002224		0.474			D0SC8F		0.241

*Note: the compound similarity was calculated by RDKIT.