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-Acetylneosolaniol
	Molecular Formula	C21H28O9
	IUPAC Name*	[(1S,2R,4S,7R,9R,10R,11S,12S)-4,11-diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
	SMILES	CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
	InChI	InChI=1S/C21H28O9/c1-10-6-15-20(8-26-11(2)22,7-14(10)28-12(3)23)19(5)17(29-13(4)24)16(25)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3/t14-,15+,16+,17+,18+,19+,20+,21-/m0/s1
	InChIKey	BIQPSTSCCIEMEI-HXZSLLSJSA-N
	Synonyms	8-Acetylneosolaniol; 65041-92-1; [(1S,2R,4S,7R,9R,10R,11S,12S)-4,11-diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate; Neosolaniol monoacetate; Neosoloaniol monoacetate; 2X9JH5APS4; Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,8,15-triacetate, (3alpha,4beta,8alpha)-; UNII-2X9JH5APS4; CHEMBL152165; 3-Hydroxy-4beta,8-alpha,15-triacetoxy-12,13-epoxytrichothec-9-ene; 4-beta,8-alpha,15-Triacetoxy-3-alpha-hydroxy-12,13-epoxytrichothec-9-ene; Trichothec-9-ene, 12,13-epoxy-4-beta,8-alpha,15-triacetoxy-3-alpha-hydroxy-; Trichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-, 4,8,15-triacetate
	CAS	65041-92-1
	PubChem CID	13879996
	ChEMBL ID	CHEMBL152165

*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:	424.4	ALogp:	-0.3
HBD:	1	HBA:	9
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	121.0	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.306

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.401	MDCK Permeability:	0.00007010
Pgp-inhibitor:	0.255	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.298	20% Bioavailability (F20%):	0.734
30% Bioavailability (F30%):	0.976

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.503	Plasma Protein Binding (PPB):	27.14%
Volume Distribution (VD):	1.153	Fu:	49.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023	CYP1A2-substrate:	0.103
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.405
CYP2C9-inhibitor:	0.009	CYP2C9-substrate:	0.021
CYP2D6-inhibitor:	0.059	CYP2D6-substrate:	0.093
CYP3A4-inhibitor:	0.463	CYP3A4-substrate:	0.378

ADMET: Excretion

Clearance (CL):

2.39

Half-life (T1/2):

0.68

ADMET: Toxicity

hERG Blockers:	0.042	Human Hepatotoxicity (H-HT):	0.67
Drug-inuced Liver Injury (DILI):	0.9	AMES Toxicity:	0.952
Rat Oral Acute Toxicity:	0.34	Maximum Recommended Daily Dose:	0.107
Skin Sensitization:	0.461	Carcinogencity:	0.091
Eye Corrosion:	0.006	Eye Irritation:	0.042
Respiratory Toxicity:	0.34

*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
ENC003278		0.874			D0OL7F		0.316
ENC003104		0.854			D09SIK		0.316
ENC001179		0.826			D0L2UN		0.296
ENC003580		0.817			D0G7KJ		0.291
ENC003086		0.767			D08BDT		0.272
ENC005517		0.734			D09WYX		0.263
ENC005516		0.711			D03ZZK		0.261
ENC005586		0.585			D0X7XG		0.261
ENC005587		0.412			D0H2MO		0.259
ENC002198		0.336			D0Q6DX		0.253

*Note: the compound similarity was calculated by RDKIT.