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	(+)-delta-Cadinene
	Molecular Formula	C15H24
	IUPAC Name*	(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
	SMILES	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C
	InChI	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1
	InChIKey	FUCYIEXQVQJBKY-ZFWWWQNUSA-N
	Synonyms	(+)-delta-Cadinene; 483-76-1; DELTA-CADINENE; (+)-D-Cadinene; (1S,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene; D-Cadinene; Cadina-1(10),4-diene; CHEBI:15385; 7848KI47OS; (1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene; (1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene; .delta.-Cadinene, (+)-; delta-Amorphene; UNII-7848KI47OS; (1S,8aR)-delta-cadinene; CADINENE, .DELTA.-; CHEMBL445759; FEMA NO. 4967; (+)-1(10),4-Cadinadiene; DTXSID70858792; ZINC8220462; LMPR0103330001; (+)-1S,8aR-Cadina-1(10),4-diene; C3734; C06394; Q27089406; NAPHTHALENE, DECAHYDRO-1,6-DIMETHYL-4- (1-METHYLETHYL); (1S,8aR)-1-isopropyl-4,7-di-methyl-1,2,3,5,6,8a-hexahydronaphthalene; 1,2,3,5,6,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)-(1S,8aR)-Naphthalene
	CAS	483-76-1
	PubChem CID	441005
	ChEMBL ID	CHEMBL445759

*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:	3.8
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.495	MDCK Permeability:	0.00001530
Pgp-inhibitor:	0.987	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.981
30% Bioavailability (F30%):	0.872

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.06	Plasma Protein Binding (PPB):	95.72%
Volume Distribution (VD):	6.551	Fu:	2.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.559	CYP1A2-substrate:	0.477
CYP2C19-inhibitor:	0.478	CYP2C19-substrate:	0.885
CYP2C9-inhibitor:	0.693	CYP2C9-substrate:	0.576
CYP2D6-inhibitor:	0.03	CYP2D6-substrate:	0.143
CYP3A4-inhibitor:	0.351	CYP3A4-substrate:	0.449

ADMET: Excretion

Clearance (CL):

9.908

Half-life (T1/2):

0.122

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.19
Drug-inuced Liver Injury (DILI):	0.72	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.04	Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.05	Carcinogencity:	0.128
Eye Corrosion:	0.071	Eye Irritation:	0.533
Respiratory Toxicity:	0.022

*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
ENC000339		1.000			D04CSZ		0.273
ENC000800		0.464			D0P1FO		0.235
ENC000762		0.458			D0O1UZ		0.224
ENC002224		0.439			D04ATM		0.222
ENC003087		0.439			D09PJX		0.207
ENC002374		0.414			D0F2AK		0.200
ENC002017		0.400			D04GJN		0.198
ENC001817		0.367			D0WO8W		0.197
ENC002652		0.344			D01CKY		0.196
ENC001739		0.344			D0K5WS		0.190

*Note: the compound similarity was calculated by RDKIT.