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	Dihydrotrichotetronine
	Molecular Formula	C28H34O8
	IUPAC Name*	(1R,4S,5Z,7R,8S)-7-[(E)-hex-4-enoyl]-3-hydroxy-8-[(2S)-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/CCC(=O)[C@@H]1[C@H]([C@H]2/C(=C(\C=C\C=C\C)/O)/C(=O)[C@@]1(C(=O)C2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C
	InChI	InChI=1S/C28H34O8/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/h7-11,13,19-21,29,31,35H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,18-16-/t19-,20-,21-,26-,27?,28+/m1/s1
	InChIKey	KCPUSSJDCHTZSH-WLBJBHMBSA-N
	Synonyms	Dihydrotrichotetronine
	CAS	NA
	PubChem CID	139583245
	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:	498.6	ALogp:	2.8
HBD:	3	HBA:	8
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	138.0	Aromatic Rings:	4
Heavy Atoms:	36	QED Weighted:	0.117

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.918	MDCK Permeability:	0.00006210
Pgp-inhibitor:	0.97	Pgp-substrate:	0.438
Human Intestinal Absorption (HIA):	0.029	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.867	Plasma Protein Binding (PPB):	90.16%
Volume Distribution (VD):	0.969	Fu:	9.47%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.364
CYP2C19-inhibitor:	0.019	CYP2C19-substrate:	0.726
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.051
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.038
CYP3A4-inhibitor:	0.912	CYP3A4-substrate:	0.867

ADMET: Excretion

Clearance (CL):

7.331

Half-life (T1/2):

0.43

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.112
Drug-inuced Liver Injury (DILI):	0.701	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.953	Maximum Recommended Daily Dose:	0.889
Skin Sensitization:	0.052	Carcinogencity:	0.85
Eye Corrosion:	0.743	Eye Irritation:	0.126
Respiratory Toxicity:	0.94

*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
ENC003250		0.776			D0E9KA		0.221
ENC004085		0.727			D0J2NK		0.215
ENC004086		0.667			D0WY9N		0.212
ENC002144		0.536			D03ZFG		0.209
ENC003128		0.484			D08NQZ		0.201
ENC003762		0.469			D04VEJ		0.200
ENC005696		0.447			D02GAC		0.199
ENC003500		0.439			D0R6RC		0.199
ENC005202		0.422			D05QDC		0.195
ENC003887		0.399			D0H2MO		0.195

*Note: the compound similarity was calculated by RDKIT.