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	Stigmasterol glucoside
	Molecular Formula	C35H58O6
	IUPAC Name*	(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
	SMILES	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
	InChI	InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
	InChIKey	VWDLOXMZIGUBKM-AUGXRQBFSA-N
	Synonyms	Stigmasterol glucoside; 19716-26-8; stigmasterol 3-O-beta-D-glucoside; CHEMBL447335; CHEBI:68383; stigmasterol 3-O-beta-D-glucopyranoside; Prosaponin; Stigmasterol 3-glucoside; stigmasteryl 3-beta-D-glucoside; DTXSID601289039; HY-N1200; BDBM50357395; ZINC49833002; 3-O-beta-D-glucopyranosylstigmasterol; AKOS037515192; Stigmasteryl-3-O-beta-D-glucopyranoside; (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; stigma-5,22-dien-3-beta-D-glucopyranoside; CS-0016492; Stigmasta-5,22-dien-3-O-.beta.-D-glucopyranoside; Q27136880; (3beta,22E)-stigmasta-5,22-dien-3-yl beta-D-glucopyranoside; (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
	CAS	19716-26-8
	PubChem CID	6602508
	ChEMBL ID	CHEMBL447335

*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: Stigmastanes and derivati Direct Parent: Stigmastanes and derivati	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:	574.8	ALogp:	7.0
HBD:	4	HBA:	6
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	99.4	Aromatic Rings:	5
Heavy Atoms:	41	QED Weighted:	0.274

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.857	MDCK Permeability:	0.00002580
Pgp-inhibitor:	0.975	Pgp-substrate:	0.771
Human Intestinal Absorption (HIA):	0.258	20% Bioavailability (F20%):	0.933
30% Bioavailability (F30%):	0.137

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.009	Plasma Protein Binding (PPB):	86.19%
Volume Distribution (VD):	1.183	Fu:	1.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.398
CYP2C19-inhibitor:	0.017	CYP2C19-substrate:	0.771
CYP2C9-inhibitor:	0.11	CYP2C9-substrate:	0.038
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.151
CYP3A4-inhibitor:	0.507	CYP3A4-substrate:	0.585

ADMET: Excretion

Clearance (CL):

1.426

Half-life (T1/2):

0.113

ADMET: Toxicity

hERG Blockers:	0.469	Human Hepatotoxicity (H-HT):	0.189
Drug-inuced Liver Injury (DILI):	0.053	AMES Toxicity:	0.027
Rat Oral Acute Toxicity:	0.209	Maximum Recommended Daily Dose:	0.943
Skin Sensitization:	0.783	Carcinogencity:	0.089
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.956

*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
ENC001769		0.794			D0Y7LD		0.519
ENC001545		0.675			D07ORO		0.410
ENC003369		0.659			D0B4RU		0.394
ENC001846		0.659			D04RYU		0.379
ENC004803		0.652			D0M4WA		0.336
ENC004758		0.582			D0K0EK		0.333
ENC001558		0.582			D0M2QH		0.331
ENC002290		0.540			D0S0NK		0.327
ENC003458		0.531			D0G8OC		0.322
ENC004550		0.520			D0G3SH		0.319

*Note: the compound similarity was calculated by RDKIT.