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	Neosolaniol 8-isobutyrate
	Molecular Formula	C23H32O9
	IUPAC Name*	[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 2-methylpropanoate
	SMILES	CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)C(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
	InChI	InChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16+,17+,18+,19+,21+,22+,23-/m0/s1
	InChIKey	CZZOBJORBLRBLT-DSCHAYMESA-N
	Synonyms	8-Isobutyrylneosolaniol; Neosolaniol 8-isobutyrate; 8-Isobutanoylneosolaniol; 7OCL55CN56; 111112-48-2; UNII-7OCL55CN56; CHEBI:175609; [(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 2-methylpropanoate; TRICHOTHEC-9-ENE-3,4,8,15-TETROL, 12,13-EPOXY-, 4,15-DIACETATE 8-(2-METHYLPROPANOATE), (3.ALPHA.,4.BETA.,8.ALPHA.)-; Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-(2-methylpropanoate), (3alpha,4beta,8alpha)-
	CAS	111112-48-2
	PubChem CID	91809166
	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: 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:	452.5	ALogp:	0.7
HBD:	1	HBA:	9
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	121.0	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.288

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.334	MDCK Permeability:	0.00006960
Pgp-inhibitor:	0.799	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.048	20% Bioavailability (F20%):	0.694
30% Bioavailability (F30%):	0.924

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.393	Plasma Protein Binding (PPB):	35.08%
Volume Distribution (VD):	1.346	Fu:	45.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.112
CYP2C19-inhibitor:	0.036	CYP2C19-substrate:	0.608
CYP2C9-inhibitor:	0.02	CYP2C9-substrate:	0.02
CYP2D6-inhibitor:	0.025	CYP2D6-substrate:	0.093
CYP3A4-inhibitor:	0.564	CYP3A4-substrate:	0.448

ADMET: Excretion

Clearance (CL):

3.085

Half-life (T1/2):

0.604

ADMET: Toxicity

hERG Blockers:	0.077	Human Hepatotoxicity (H-HT):	0.728
Drug-inuced Liver Injury (DILI):	0.889	AMES Toxicity:	0.93
Rat Oral Acute Toxicity:	0.247	Maximum Recommended Daily Dose:	0.039
Skin Sensitization:	0.424	Carcinogencity:	0.089
Eye Corrosion:	0.004	Eye Irritation:	0.024
Respiratory Toxicity:	0.474

*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
ENC001179		0.860			D0G7KJ		0.281
ENC002259		0.854			D09SIK		0.270
ENC003278		0.826			D0OL7F		0.270
ENC003580		0.776			D0L2UN		0.265
ENC003086		0.725			D08BDT		0.262
ENC005517		0.697			D0H2MO		0.259
ENC005516		0.676			D09WYX		0.254
ENC005586		0.602			D03ZZK		0.252
ENC005587		0.407			D0K7HU		0.252
ENC005782		0.319			D0X7XG		0.243

*Note: the compound similarity was calculated by RDKIT.