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	(1R,4S,5R)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene
	Molecular Formula	C15H24
	IUPAC Name*	(1R,4S,5R)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene
	SMILES	C[C@@H]1CC[C@H]([C@@]12CCC(=CC2)C)C(=C)C
	InChI	InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1
	InChIKey	DVBSKQAFCDJNSL-ILXRZTDVSA-N
	Synonyms	28477-64-7; beta-Acoradiene; (1R,4S,5R)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene; (1R,4S,5R)-1,8-dimethyl-4-(1-methylethenyl)spiro[4.5]dec-7-ene; .beta.-Acoradiene; (-)-beta- acoradiene; Acoradiene, (-)-beta-; DTXSID90601964; CHEBI:172925
	CAS	28477-64-7
	PubChem CID	20055537
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Hydrocarbons Class: Unsaturated hydrocarbons Subclass: Branched unsaturated hydr Direct Parent: Branched unsaturated hydr	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:	5.1
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:	-4.424	MDCK Permeability:	0.00001590
Pgp-inhibitor:	0.007	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.947
30% Bioavailability (F30%):	0.297

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.295	Plasma Protein Binding (PPB):	95.24%
Volume Distribution (VD):	4.409	Fu:	4.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.855	CYP1A2-substrate:	0.27
CYP2C19-inhibitor:	0.515	CYP2C19-substrate:	0.847
CYP2C9-inhibitor:	0.292	CYP2C9-substrate:	0.573
CYP2D6-inhibitor:	0.071	CYP2D6-substrate:	0.522
CYP3A4-inhibitor:	0.711	CYP3A4-substrate:	0.253

ADMET: Excretion

Clearance (CL):

10.557

Half-life (T1/2):

0.108

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.314
Drug-inuced Liver Injury (DILI):	0.096	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.021	Maximum Recommended Daily Dose:	0.735
Skin Sensitization:	0.882	Carcinogencity:	0.287
Eye Corrosion:	0.963	Eye Irritation:	0.981
Respiratory Toxicity:	0.159

*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
ENC000786		1.000			D04SFH		0.253
ENC002990		0.519			D0F1UL		0.250
ENC003255		0.519			D0B4RU		0.250
ENC001813		0.464			D07BSQ		0.250
ENC001832		0.414			D04GJN		0.225
ENC001924		0.414			D0I2SD		0.225
ENC005089		0.410			D02CJX		0.221
ENC001831		0.390			D02CNR		0.216
ENC002110		0.390			D0A2AJ		0.213
ENC001437		0.390			D0V2JK		0.211

*Note: the compound similarity was calculated by RDKIT.