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	Trehangelin B
	Molecular Formula	C22H34O13
	IUPAC Name*	[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-2-methylbut-2-enoate
	SMILES	C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C(=C\C)/C)CO)O
	InChI	InChI=1S/C22H34O13/c1-5-9(3)19(29)33-17-14(26)12(8-24)31-21(16(17)28)35-22-18(34-20(30)10(4)6-2)15(27)13(25)11(7-23)32-22/h5-6,11-18,21-28H,7-8H2,1-4H3/b9-5-,10-6-/t11-,12-,13-,14-,15+,16-,17+,18-,21-,22-/m1/s1
	InChIKey	BPLAUWULZQSBJX-PZDGXTGDSA-N
	Synonyms	Trehangelin B
	CAS	NA
	PubChem CID	71734190
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Saccharolipids Subclass: No Rank at Level Subclass Direct Parent: Saccharolipids	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:	506.5	ALogp:	-0.6
HBD:	6	HBA:	13
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	202.0	Aromatic Rings:	2
Heavy Atoms:	35	QED Weighted:	0.16

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.852	MDCK Permeability:	0.00020887
Pgp-inhibitor:	0.129	Pgp-substrate:	0.971
Human Intestinal Absorption (HIA):	0.959	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.18	Plasma Protein Binding (PPB):	32.56%
Volume Distribution (VD):	0.597	Fu:	26.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.031	CYP1A2-substrate:	0.049
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.344
CYP2C9-inhibitor:	0.003	CYP2C9-substrate:	0.052
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.056
CYP3A4-inhibitor:	0.023	CYP3A4-substrate:	0.039

ADMET: Excretion

Clearance (CL):

1.528

Half-life (T1/2):

0.86

ADMET: Toxicity

hERG Blockers:	0.082	Human Hepatotoxicity (H-HT):	0.45
Drug-inuced Liver Injury (DILI):	0.553	AMES Toxicity:	0.112
Rat Oral Acute Toxicity:	0.006	Maximum Recommended Daily Dose:	0.001
Skin Sensitization:	0.173	Carcinogencity:	0.023
Eye Corrosion:	0.003	Eye Irritation:	0.032
Respiratory Toxicity:	0.014

*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
ENC003397		0.918			D07BSE		0.374
ENC002950		0.842			D0T5BC		0.372
ENC0049112		0.355			D0D0SH		0.359
ENC003351		0.347			D0YV1Q		0.351
ENC001939		0.331			D02HYK		0.350
ENC003820		0.331			D07QQD		0.338
ENC003819		0.328			D04NDM		0.338
ENC002269		0.325			D0A8RX		0.338
ENC004854		0.324			D0Y3MO		0.333
ENC001567		0.310			D0N0EQ		0.327

*Note: the compound similarity was calculated by RDKIT.