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	Trichotetronine
	Molecular Formula	C28H32O8
	IUPAC Name*	(1R,3S,4S,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione
	SMILES	C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@H]2C(=C(/C=C/C=C/C)O)C(=O)[C@@]1(C(=O)[C@@]2(C)O)C)[C@@]3(C(=C(C(=O)O3)C)O)C
	InChI	InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-14,19-21,29,31,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16?/t19-,20-,21-,26-,27+,28-/m1/s1
	InChIKey	POOKHYNGUAZJAE-XJZPPUTOSA-N
	Synonyms	Trichotetronine
	CAS	NA
	PubChem CID	102329399
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Dihydrofurans Subclass: Furanones Direct Parent: Butenolides	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:	496.5	ALogp:	3.0
HBD:	3	HBA:	8
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	138.0	Aromatic Rings:	4
Heavy Atoms:	36	QED Weighted:	0.163

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.954	MDCK Permeability:	0.00007330
Pgp-inhibitor:	0.997	Pgp-substrate:	0.051
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.903	Plasma Protein Binding (PPB):	85.15%
Volume Distribution (VD):	1.089	Fu:	8.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.197
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.743
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.033
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.044
CYP3A4-inhibitor:	0.901	CYP3A4-substrate:	0.913

ADMET: Excretion

Clearance (CL):

6.167

Half-life (T1/2):

0.414

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.105
Drug-inuced Liver Injury (DILI):	0.592	AMES Toxicity:	0.039
Rat Oral Acute Toxicity:	0.681	Maximum Recommended Daily Dose:	0.927
Skin Sensitization:	0.654	Carcinogencity:	0.747
Eye Corrosion:	0.615	Eye Irritation:	0.137
Respiratory Toxicity:	0.953

*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
ENC003579		0.776			D0FG6M		0.224
ENC004085		0.667			D0J2NK		0.215
ENC003128		0.583			D0E9KA		0.212
ENC003500		0.532			D05QDC		0.205
ENC004086		0.508			D0G3PI		0.203
ENC003709		0.477			D02DGU		0.203
ENC005987		0.447			D00DKK		0.203
ENC004472		0.447			D08NQZ		0.201
ENC002144		0.444			D0R6RC		0.199
ENC003887		0.440			D02GAC		0.191

*Note: the compound similarity was calculated by RDKIT.