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	(1S,3R,4R,8S,10R,11R)-13-[(E)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradec-12-en-5-one
	Molecular Formula	C28H34O8
	IUPAC Name*	(1S,3R,4R,8S,10R,11R)-13-[(E)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradec-12-en-5-one
	SMILES	C/C=C/CCC(=O)C1=C([C@]2(C3C(=C(/C=C/C=C/C)O)C(=O)[C@]4(C1[C@]5([C@@]2(O[C@@]3([C@@]4(O5)O)C)O)C)C)C)O
	InChI	InChI=1S/C28H34O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-11,13,19-20,29,32-34H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,17-15?/t19?,20?,23-,24-,25+,26+,27-,28-/m1/s1
	InChIKey	VXNANBMCYPZBSM-VPIXFZJBSA-N
	Synonyms	dihydrotrichodimerol
	CAS	NA
	PubChem CID	139587822
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxepanes Subclass: No Rank at Level Subclass Direct Parent: Oxepanes	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:	2.3
HBD:	4	HBA:	8
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	134.0	Aromatic Rings:	5
Heavy Atoms:	36	QED Weighted:	0.185

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.442	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.282	Pgp-substrate:	0.296
Human Intestinal Absorption (HIA):	0.164	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.938	Plasma Protein Binding (PPB):	87.70%
Volume Distribution (VD):	1.174	Fu:	9.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.937
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.794
CYP2C9-inhibitor:	0.021	CYP2C9-substrate:	0.005
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.058
CYP3A4-inhibitor:	0.72	CYP3A4-substrate:	0.932

ADMET: Excretion

Clearance (CL):

7.752

Half-life (T1/2):

0.049

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.153
Drug-inuced Liver Injury (DILI):	0.786	AMES Toxicity:	0.179
Rat Oral Acute Toxicity:	0.966	Maximum Recommended Daily Dose:	0.927
Skin Sensitization:	0.538	Carcinogencity:	0.976
Eye Corrosion:	0.004	Eye Irritation:	0.018
Respiratory Toxicity:	0.975

*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
ENC004472		0.670			D0H2MO		0.217
ENC002144		0.569			D0E9KA		0.195
ENC003709		0.532			D0WY9N		0.187
ENC005987		0.500			D03ZFG		0.186
ENC003187		0.488			D0FG6M		0.184
ENC003579		0.469			D02DGU		0.183
ENC005695		0.457			D0G3PI		0.183
ENC004085		0.447			D00DKK		0.183
ENC002133		0.440			D02QJH		0.182
ENC003500		0.425			D03ZZK		0.180

*Note: the compound similarity was calculated by RDKIT.