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	Altenusin
	Molecular Formula	C15H14O6
	IUPAC Name*	2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid
	SMILES	CC1=CC(=C(C=C1C2=C(C(=CC(=C2)OC)O)C(=O)O)O)O
	InChI	InChI=1S/C15H14O6/c1-7-3-11(16)12(17)6-9(7)10-4-8(21-2)5-13(18)14(10)15(19)20/h3-6,16-18H,1-2H3,(H,19,20)
	InChIKey	ADPBTBPPIIKLEH-UHFFFAOYSA-N
	Synonyms	Altenusin; 31186-12-6; Alutenusin; 2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid; MLS000877038; WM31322YA1; [1,1'-Biphenyl]-2-carboxylicacid, 3,4',5'-trihydroxy-5-methoxy-2'-methyl-; SMR000440664; 3,4',5'-Trihydroxy-5-methoxy-2'-methyl-[1,1'-biphenyl]-2-carboxylic acid; 2-(4,5-dihydroxy-2-methyl-phenyl)-6-hydroxy-4-methoxy-benzoic acid; (1,1'-BIPHENYL)-2-CARBOXYLIC ACID, 3,4',5'-TRIHYDROXY-5-METHOXY-2'-METHYL-; [1,1'-Biphenyl]-2-carboxylic acid, 3,4',5'-trihydroxy-5-methoxy-2'-methyl-; MLS004257367; UNII-WM31322YA1; CHEMBL483531; MEGxm0_000134; Altenusin, >=98% (HPLC); SCHEMBL16224897; ACon0_001034; ACon1_000227; BDBM50576; cid_6918469; DTXSID50953279; CHEBI:141340; HMS2267A11; ZINC13118241; HY-121153; CS-0079551; BRD-K99407061-001-01-8; Q27292712; 4-methoxy-2-[2-methyl-4,5-bis(oxidanyl)phenyl]-6-oxidanyl-benzoic acid; (1,1'-Biphenyl)-2-carboxylic acid, 2,4',5'-trihydroxy-5-methoxy-2'-methyl-; 2,4',5'-Trihydroxy-5-methoxy-2'-methyl-(1,1'-biphenyl)-2-carboxylic acid; 3,4',5'-TRIHYDROXY-5-METHOXY-2'-METHYL(1,1'-BIPHENYL)-2-CARBOXYLIC ACID; NCGC00180762-02!2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid; 1402-75-1
	CAS	31186-12-6
	PubChem CID	6918469
	ChEMBL ID	CHEMBL483531

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Biphenyls and derivatives Direct Parent: Biphenyls and derivatives	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:	290.27	ALogp:	2.9
HBD:	4	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	107.0	Aromatic Rings:	2
Heavy Atoms:	21	QED Weighted:	0.646

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.57	MDCK Permeability:	0.00000487
Pgp-inhibitor:	0.002	Pgp-substrate:	0.141
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.212
30% Bioavailability (F30%):	0.864

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.039	Plasma Protein Binding (PPB):	97.76%
Volume Distribution (VD):	0.395	Fu:	2.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.46	CYP1A2-substrate:	0.838
CYP2C19-inhibitor:	0.038	CYP2C19-substrate:	0.046
CYP2C9-inhibitor:	0.331	CYP2C9-substrate:	0.158
CYP2D6-inhibitor:	0.248	CYP2D6-substrate:	0.165
CYP3A4-inhibitor:	0.069	CYP3A4-substrate:	0.063

ADMET: Excretion

Clearance (CL):

9.86

Half-life (T1/2):

0.881

ADMET: Toxicity

hERG Blockers:	0.039	Human Hepatotoxicity (H-HT):	0.332
Drug-inuced Liver Injury (DILI):	0.98	AMES Toxicity:	0.146
Rat Oral Acute Toxicity:	0.037	Maximum Recommended Daily Dose:	0.218
Skin Sensitization:	0.142	Carcinogencity:	0.026
Eye Corrosion:	0.004	Eye Irritation:	0.719
Respiratory Toxicity:	0.739

*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
ENC006073		0.797			D04AIT		0.326
ENC004131		0.560			D07MGA		0.315
ENC002517		0.541			D0K8KX		0.303
ENC002472		0.539			D0U3YB		0.289
ENC002461		0.533			D00KRE		0.275
ENC002518		0.514			D0DJ1B		0.272
ENC005227		0.507			D0BA6T		0.267
ENC000930		0.507			D0I3RO		0.267
ENC002375		0.500			D08LFZ		0.265
ENC005360		0.480			D0V9EN		0.264

*Note: the compound similarity was calculated by RDKIT.