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	Trivirensol A
	Molecular Formula	C45H62O16
	IUPAC Name*	(5aS,6R,9S,9aS)-9-[[(E)-3-[(1S,2S,3S,6R)-2-carboxy-3-hydroxy-3-[[(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxymethyl]-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
	SMILES	CC(C)[C@H]1CCC2=C([C@@H]1/C=C(\CO)/C(=O)OC[C@@]3(CC[C@@H]([C@H]([C@@H]3C(=O)O)/C=C(\CO)/C(=O)OC[C@@]4(CC[C@@H]([C@@H]5[C@@H]4C(=O)OCC(=C5)C(=O)O)C(C)C)O)C(C)C)O)C(=O)OC2
	InChI	InChI=1S/C45H62O16/c1-22(2)29-8-7-25-18-58-42(54)35(25)32(29)13-26(16-46)40(52)60-20-44(56)11-9-30(23(3)4)33(36(44)39(50)51)14-27(17-47)41(53)61-21-45(57)12-10-31(24(5)6)34-15-28(38(48)49)19-59-43(55)37(34)45/h13-15,22-24,29-34,36-37,46-47,56-57H,7-12,16-21H2,1-6H3,(H,48,49)(H,50,51)/b26-13+,27-14+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1
	InChIKey	BSUKTQJHXQIJRW-UEMMTAFQSA-N
	Synonyms	CHEMBL4436622; Trivirensol A; BDBM50509323
	CAS	NA
	PubChem CID	145721277
	ChEMBL ID	CHEMBL4436622

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Hexacarboxylic acids and Direct Parent: Hexacarboxylic acids and	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:	859.0	ALogp:	3.2
HBD:	6	HBA:	16
Rotatable Bonds:	17	Lipinski's rule of five:	Rejected
Polar Surface Area:	261.0	Aromatic Rings:	5
Heavy Atoms:	61	QED Weighted:	0.077

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.185	MDCK Permeability:	0.00003650
Pgp-inhibitor:	0	Pgp-substrate:	0.993
Human Intestinal Absorption (HIA):	0.899	20% Bioavailability (F20%):	0.993
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.082	Plasma Protein Binding (PPB):	86.21%
Volume Distribution (VD):	0.446	Fu:	2.09%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.042
CYP2C19-inhibitor:	0.008	CYP2C19-substrate:	0.05
CYP2C9-inhibitor:	0.095	CYP2C9-substrate:	0.043
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.034
CYP3A4-inhibitor:	0.102	CYP3A4-substrate:	0.18

ADMET: Excretion

Clearance (CL):

4.243

Half-life (T1/2):

0.296

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.192
Drug-inuced Liver Injury (DILI):	0.959	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.714	Maximum Recommended Daily Dose:	0.971
Skin Sensitization:	0.251	Carcinogencity:	0.31
Eye Corrosion:	0.003	Eye Irritation:	0.023
Respiratory Toxicity:	0.834

*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
ENC004012		0.732			D0FW2A		0.215
ENC003999		0.514			D06OMK		0.199
ENC004063		0.487			D0D0SH		0.198
ENC004002		0.476			D0ES1Q		0.198
ENC003589		0.308			D0AT8C		0.197
ENC002578		0.304			D0K7HU		0.197
ENC004919		0.301			D0X4RS		0.196
ENC004003		0.283			D05RXI		0.194
ENC005682		0.269			D0S0NK		0.194
ENC004921		0.256			D0M2QH		0.192

*Note: the compound similarity was calculated by RDKIT.