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	8-(2-methylbutyryl)-neosolaniol
	Molecular Formula	C26H38O7
	IUPAC Name*	[10-hydroxy-1,5-dimethyl-4-(3-methyl-2-oxopentyl)-2-(3-oxobutyl)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]acetate
	SMILES	CCC(C)C(=O)CC1CC2(CCC(C)=O)C(C=C1C)OC1C(O)C(OC(C)=O)C2(C)C12CO2
	InChI	InChI=1S/C26H38O7/c1-7-14(2)19(29)11-18-12-25(9-8-16(4)27)20(10-15(18)3)33-23-21(30)22(32-17(5)28)24(25,6)26(23)13-31-26/h10,14,18,20-23,30H,7-9,11-13H2,1-6H3/t14?,18-,20+,21+,22+,23+,24+,25-,26-/m0/s1
	InChIKey	ZNHTVPBUKPIKDE-YRIVAKJFSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Trichothecenes	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:	462.58	ALogp:	3.2
HBD:	1	HBA:	7
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	102.4	Aromatic Rings:	4
Heavy Atoms:	33	QED Weighted:	0.331

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.972	MDCK Permeability:	0.00001670
Pgp-inhibitor:	0.751	Pgp-substrate:	0.993
Human Intestinal Absorption (HIA):	0.38	20% Bioavailability (F20%):	0.065
30% Bioavailability (F30%):	0.924

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.762	Plasma Protein Binding (PPB):	84.81%
Volume Distribution (VD):	1.041	Fu:	18.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.289
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.905
CYP2C9-inhibitor:	0.04	CYP2C9-substrate:	0.085
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.383
CYP3A4-inhibitor:	0.463	CYP3A4-substrate:	0.594

ADMET: Excretion

Clearance (CL):

15.013

Half-life (T1/2):

0.263

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.57
Drug-inuced Liver Injury (DILI):	0.322	AMES Toxicity:	0.039
Rat Oral Acute Toxicity:	0.968	Maximum Recommended Daily Dose:	0.054
Skin Sensitization:	0.018	Carcinogencity:	0.371
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.054

*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
ENC005517		0.644			D0H2MO		0.253
ENC005516		0.642			D0X7XG		0.247
ENC003580		0.609			D01ZOG		0.242
ENC003104		0.602			D0L2UN		0.241
ENC001179		0.600			D0G7KJ		0.240
ENC005587		0.600			D0X2LV		0.237
ENC003278		0.598			D06WTZ		0.235
ENC002259		0.585			D02RQU		0.234
ENC003086		0.569			D0E9KA		0.232
ENC003277		0.306			D09WYX		0.231

*Note: the compound similarity was calculated by RDKIT.