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	Ethyl iso-allocholate
	Molecular Formula	C27H48O5
	IUPAC Name*	ethyl (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methane
	SMILES	C.CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
	InChI	InChI=1S/C26H44O5.CH4/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28;/h15-22,24,27-29H,5-14H2,1-4H3;1H4/t15-,16-,17+,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
	InChIKey	ZQJLVSITPFJEAT-PEDNHDMFSA-N
	Synonyms	Ethyl iso-allocholate; DTXSID001016575; 101230-69-7
	CAS	101230-69-7
	PubChem CID	154734451
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Bile acids, alcohols and Direct Parent: Trihydroxy bile acids, al	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:	452.7	ALogp:	4.6
HBD:	3	HBA:	5
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.0	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.509

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.736	MDCK Permeability:	0.00008310
Pgp-inhibitor:	0.992	Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.412

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.195	Plasma Protein Binding (PPB):	89.66%
Volume Distribution (VD):	0.545	Fu:	6.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.113	CYP1A2-substrate:	0.208
CYP2C19-inhibitor:	0.038	CYP2C19-substrate:	0.83
CYP2C9-inhibitor:	0.103	CYP2C9-substrate:	0.072
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.115
CYP3A4-inhibitor:	0.466	CYP3A4-substrate:	0.239

ADMET: Excretion

Clearance (CL):

10.138

Half-life (T1/2):

0.861

ADMET: Toxicity

hERG Blockers:	0.741	Human Hepatotoxicity (H-HT):	0.388
Drug-inuced Liver Injury (DILI):	0.04	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.566	Maximum Recommended Daily Dose:	0.815
Skin Sensitization:	0.928	Carcinogencity:	0.026
Eye Corrosion:	0.062	Eye Irritation:	0.07
Respiratory Toxicity:	0.95

*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
ENC001007		0.813			D0OR2L		0.813
ENC000609		0.630			D03ZTE		0.630
ENC001009		0.630			D0G3SH		0.630
ENC005147		0.395			D0M4WA		0.527
ENC001603		0.383			D00VZZ		0.376
ENC005968		0.383			D0Y7LD		0.352
ENC005145		0.361			D09NNA		0.317
ENC000125		0.355			D0B4RU		0.304
ENC003557		0.354			D04DJN		0.295
ENC001008		0.352			D0T2PL		0.292

*Note: the compound similarity was calculated by RDKIT.