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 B
	Molecular Formula	C45H60O15
	IUPAC Name*	(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-hydroxy-9-[[(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]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]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]4[C@@H]3C(=O)OCC(=C4)C(=O)OC[C@@]5(CC[C@@H]([C@@H]6[C@@H]5C(=O)OCC(=C6)C(=O)O)C(C)C)O)C(C)C)O)C(=O)OC2
	InChI	InChI=1S/C45H60O15/c1-22(2)29-8-7-25-17-56-41(51)35(25)32(29)13-26(16-46)39(49)59-20-44(54)12-10-31(24(5)6)34-15-28(19-58-43(53)37(34)44)40(50)60-21-45(55)11-9-30(23(3)4)33-14-27(38(47)48)18-57-42(52)36(33)45/h13-15,22-24,29-34,36-37,46,54-55H,7-12,16-21H2,1-6H3,(H,47,48)/b26-13+/t29-,30-,31-,32-,33-,34-,36-,37-,44-,45-/m1/s1
	InChIKey	YWJHSQZZKWLTCN-FEQABAOJSA-N
	Synonyms	CHEMBL4463460; Trivirensol B; BDBM50509324
	CAS	NA
	PubChem CID	145721278
	ChEMBL ID	CHEMBL4463460

*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:	840.9	ALogp:	3.5
HBD:	4	HBA:	15
Rotatable Bonds:	14	Lipinski's rule of five:	Rejected
Polar Surface Area:	230.0	Aromatic Rings:	6
Heavy Atoms:	60	QED Weighted:	0.122

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.898	MDCK Permeability:	0.00001650
Pgp-inhibitor:	0.018	Pgp-substrate:	0.606
Human Intestinal Absorption (HIA):	0.319	20% Bioavailability (F20%):	0.988
30% Bioavailability (F30%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.167	Plasma Protein Binding (PPB):	91.83%
Volume Distribution (VD):	0.448	Fu:	1.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.091
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.283	CYP2C9-substrate:	0.015
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.042
CYP3A4-inhibitor:	0.258	CYP3A4-substrate:	0.556

ADMET: Excretion

Clearance (CL):

7.466

Half-life (T1/2):

0.03

ADMET: Toxicity

hERG Blockers:	0.172	Human Hepatotoxicity (H-HT):	0.627
Drug-inuced Liver Injury (DILI):	0.946	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.539	Maximum Recommended Daily Dose:	0.967
Skin Sensitization:	0.267	Carcinogencity:	0.139
Eye Corrosion:	0.003	Eye Irritation:	0.02
Respiratory Toxicity:	0.828

*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
ENC004011		0.732			D0FW2A		0.220
ENC004002		0.627			D0ES1Q		0.215
ENC003999		0.526			D0K7HU		0.208
ENC004063		0.367			D0K3QS		0.207
ENC002578		0.305			D03KPZ		0.205
ENC004919		0.303			D06OMK		0.204
ENC005682		0.264			D0Z4UN		0.202
ENC003589		0.238			D03LJR		0.201
ENC005681		0.237			D0T5XN		0.198
ENC004921		0.236			D0X4RS		0.197

*Note: the compound similarity was calculated by RDKIT.