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	Astragaloside IV
	Molecular Formula	C41H68O14
	IUPAC Name*	(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
	SMILES	C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
	InChI	InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1
	InChIKey	QMNWISYXSJWHRY-YLNUDOOFSA-N
	Synonyms	Astragaloside IV; 84687-43-4; Astragaloside A; Cyclosiversioside F; 1J6XA9YCFV; CHEBI:65457; Astrasieversianin XIV; (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; 83207-58-3; (2R,3R,4S,5S,6R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; AstragalosideIV; 3-O-beta-D-xylopyranosyl-6-O-beta-D-glucopyranosylcycloastragenol; MFCD16036240; AS-IV; UNII-1J6XA9YCFV; Cyclosieversioside F; AST-IV; Astragaloside IV 95%; ASTRAVERSIANIN XIV; Astragaloside IV, >98.0%; CHEMBL3121562; SCHEMBL21888259; ASTRAGALOSIDE IV [USP-RS]; DTXSID801026063; HMS3885E12; HY-N0431; s3901; AKOS025311424; ZINC238809356; CCG-270470; AS-19402; beta-D-Glucopyranoside, (3beta,6alpha,16beta,20R,24S)-20,24-epoxy-16,25-dihydroxy-3-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-6-yl; C17799; 846A434; Q27133900; ASTRAGALOSIDE IV (CONSTITUENT OF ASTRAGALUS) [DSC]; Astragaloside IV, European Pharmacopoeia (EP) Reference Standard; Astragaloside IV, United States Pharmacopeia (USP) Reference Standard; (2R,3R,4S,5S,6R)-2-(((2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-4-hydroxy-3-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethyl-9-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetradecahydro-1H,12H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,16.BETA.,20R,24S)-20,24-EPOXY-16,25-DIHYDROXY-3-(.BETA.-D-XYLOPYRANOSYLOXY)-9,19-CYCLOLANOSTAN-6-YL
	CAS	84687-43-4
	PubChem CID	13943297
	ChEMBL ID	CHEMBL3121562

*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: Steroidal glycosides Direct Parent: Cucurbitacin glycosides	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:	785.0	ALogp:	1.3
HBD:	9	HBA:	14
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	228.0	Aromatic Rings:	8
Heavy Atoms:	55	QED Weighted:	0.165

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.03	MDCK Permeability:	0.00004430
Pgp-inhibitor:	0.682	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.883	20% Bioavailability (F20%):	0.35
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.111	Plasma Protein Binding (PPB):	46.23%
Volume Distribution (VD):	0.174	Fu:	15.24%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.825
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.451
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.008
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.071
CYP3A4-inhibitor:	0.312	CYP3A4-substrate:	0.052

ADMET: Excretion

Clearance (CL):

0.679

Half-life (T1/2):

0.664

ADMET: Toxicity

hERG Blockers:	0.259	Human Hepatotoxicity (H-HT):	0.223
Drug-inuced Liver Injury (DILI):	0.019	AMES Toxicity:	0.084
Rat Oral Acute Toxicity:	0.207	Maximum Recommended Daily Dose:	0.727
Skin Sensitization:	0.937	Carcinogencity:	0.156
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.982

*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
ENC001939		0.485			D0P2IT		0.381
ENC001938		0.485			D04RYU		0.380
ENC002246		0.446			D04MRG		0.379
ENC001918		0.439			D03MTN		0.372
ENC001894		0.437			D07ORO		0.359
ENC003286		0.436			D07QQD		0.352
ENC000865		0.435			D0P6IK		0.328
ENC002180		0.434			D07TGN		0.328
ENC002655		0.428			D09HTS		0.320
ENC002245		0.391			D0SL2V		0.318

*Note: the compound similarity was calculated by RDKIT.