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	Solaniol (sesquiterpene)
	Molecular Formula	C19H26O8
	IUPAC Name*	[(4R,10R,11S)-11-acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
	SMILES	CC1=CC2C(C[C@H]1O)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
	InChI	InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14-,15-,16?,17?,18?,19?/m1/s1
	InChIKey	TVZHDVCTOCZDNE-DIIGPTBUSA-N
	Synonyms	Neosolaniol; Solaniol; Solaniol (sesquiterpene); 4-.beta.,15-Diacetoxy-3-.alpha.,8-.alpha.-dihydroxy-12,13-epoxytrichothec-9-ene; Trichothec-9-ene, 12,13-epoxy-4-.beta.,15-diacetoxy-3-.alpha.,8-.alpha.-dihydroxy-; Trichothec-9-ene-3-.alpha.,4-.beta.,8-.alpha.,15-tetrol, 12,13-epoxy-, 4,15-diacetate
	CAS	36519-25-2
	PubChem CID	91746574
	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:	382.4	ALogp:	-0.9
HBD:	2	HBA:	8
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	4
Heavy Atoms:	27	QED Weighted:	0.412

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.377	MDCK Permeability:	0.00006120
Pgp-inhibitor:	0.106	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.905	20% Bioavailability (F20%):	0.857
30% Bioavailability (F30%):	0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.155	Plasma Protein Binding (PPB):	24.92%
Volume Distribution (VD):	0.758	Fu:	66.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.012	CYP1A2-substrate:	0.098
CYP2C19-inhibitor:	0.015	CYP2C19-substrate:	0.751
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.054
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.138
CYP3A4-inhibitor:	0.064	CYP3A4-substrate:	0.303

ADMET: Excretion

Clearance (CL):

2.396

Half-life (T1/2):

0.225

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.578
Drug-inuced Liver Injury (DILI):	0.423	AMES Toxicity:	0.276
Rat Oral Acute Toxicity:	0.953	Maximum Recommended Daily Dose:	0.457
Skin Sensitization:	0.056	Carcinogencity:	0.099
Eye Corrosion:	0.003	Eye Irritation:	0.016
Respiratory Toxicity:	0.318

*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
ENC002259		0.767			D09WYX		0.270
ENC005517		0.761			D0G7KJ		0.269
ENC003278		0.742			D08BDT		0.260
ENC005516		0.736			D03ZZK		0.258
ENC003104		0.725			D0H2MO		0.256
ENC001179		0.702			D0E9KA		0.252
ENC003580		0.695			D0R2KY		0.250
ENC005586		0.569			D0X7XG		0.248
ENC005587		0.391			D09SIK		0.246
ENC003277		0.358			D0OL7F		0.246

*Note: the compound similarity was calculated by RDKIT.