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	Alpha-Hederin
	Molecular Formula	C41H66O12
	IUPAC Name*	(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
	SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
	InChI	InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23?,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
	InChIKey	KEOITPILCOILGM-HYJPIGBRSA-N
	Synonyms	alpha-Hederin; Sapindoside A; (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
	CAS	NA
	PubChem CID	118701055
	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: Triterpenoids Direct Parent: Triterpenoids	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:	751.0	ALogp:	3.6
HBD:	7	HBA:	12
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	196.0	Aromatic Rings:	7
Heavy Atoms:	53	QED Weighted:	0.151

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.552	MDCK Permeability:	0.00000818
Pgp-inhibitor:	0.92	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.521	20% Bioavailability (F20%):	0.027
30% Bioavailability (F30%):	0.809

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	89.78%
Volume Distribution (VD):	0.443	Fu:	8.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.874
CYP2C19-inhibitor:	0.002	CYP2C19-substrate:	0.597
CYP2C9-inhibitor:	0.009	CYP2C9-substrate:	0.028
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.076
CYP3A4-inhibitor:	0.108	CYP3A4-substrate:	0.045

ADMET: Excretion

Clearance (CL):

0.852

Half-life (T1/2):

0.528

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.248
Drug-inuced Liver Injury (DILI):	0.013	AMES Toxicity:	0.076
Rat Oral Acute Toxicity:	0.066	Maximum Recommended Daily Dose:	0.489
Skin Sensitization:	0.042	Carcinogencity:	0.038
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.963

*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
ENC004077		0.606			D03MTN		0.510
ENC002265		0.436			D0P2IT		0.498
ENC001939		0.424			D07QQD		0.447
ENC005544		0.422			D04RYU		0.389
ENC000865		0.401			D0AR3J		0.369
ENC001938		0.397			D07ORO		0.361
ENC002180		0.370			D04MRG		0.350
ENC002246		0.368			D0M2QH		0.340
ENC001894		0.366			D09HTS		0.332
ENC001394		0.356			D0P6IK		0.324

*Note: the compound similarity was calculated by RDKIT.