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	4-Hydroxycoumarin
	Molecular Formula	C9H6O3
	IUPAC Name*	4-hydroxychromen-2-one
	SMILES	C1=CC=C2C(=C1)C(=CC(=O)O2)O
	InChI	InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
	InChIKey	VXIXUWQIVKSKSA-UHFFFAOYSA-N
	Synonyms	4-Hydroxycoumarin; 1076-38-6; 4-Coumarinol; Benzotetronic acid; 4-Hydroxy-2H-chromen-2-one; 4-hydroxychromen-2-one; 2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-; Coumarin, 4-hydroxy-; 4-Hydroxy-2H-1-benzopyran-2-one; 4-Hydroxy coumarin; 4-Hydroxy-chromen-2-one; 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-hydroxy-2-chromenone; 2-Hydroxychromone; MFCD00006856; 4-hydroxy-2H-benzo[b]pyran-2-one; X954ZLL2RD; CHEMBL301141; 22105-09-5; CHEBI:40070; NSC11889; NSC-11889; 4-Hydroxy-2H-1-benzopyran-2-one (4-Hydroxycoumarin); 4-hydroxy-coumarin; 4- Hydroxycoumarin; 4HC; EINECS 214-060-2; NSC 11889; 4H-1-Benzopyran-4-one, 2-hydroxy-; UNII-X954ZLL2RD; BRN 0129768; hydroxychromone; AI3-52393; 4-hyroxycoumarin; 4-hydroxyl coumarin; 4-Monohydroxycoumarin; 4-Hydroxycoumarin, 98%; CBiol_000838; WLN: T66 BOVJ EQ; 5-18-01-00378 (Beilstein Handbook Reference); MLS004491719; SCHEMBL131312; MEGxm0_000452; SCHEMBL1961365; DTXSID8061472; ACon1_001952; 4-Hydroxy-2H-chromen-2-one #; DTXSID50944748; HMS1607G02; 4-hydroxy-2-oxo-2H-1-benzopyran; 2-Hydroxy-4H-1-benzopyran-4-one; BCP31120; HY-N6856; STR01861; BBL027616; BDBM50055710; ICCB4_000134; STK801816; ZINC18154848; ZINC96006086; AKOS000119142; AKOS037515220; AM84328; DB03410; 4-HYDROXYCOUMARIN [USP IMPURITY]; NCGC00179970-01; AC-13227; NCI60_000453; SMR000112320; SY001614; DB-014485; BB 0220623; CS-0015925; EU-0066799; FT-0602218; FT-0660645; H0235; EN300-17333; C20414; D71127; WARFARIN SODIUM IMPURITY B [EP IMPURITY]; 4-Hydroxycoumarin, Vetec(TM) reagent grade, 98%; SR-01000389319; J-515519; J-620003; SR-01000389319-1; BRD-K48844111-001-01-4; Q25323691; Z56922074; 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN; F0266-2972; 4-Hydroxy Coumarin;4-Coumarinol;4-Hydroxy-2H-chromen-2-one
	CAS	1076-38-6
	PubChem CID	54682930
	ChEMBL ID	CHEMBL301141

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Coumarins and derivatives Subclass: Hydroxycoumarins Direct Parent: 4-hydroxycoumarins	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:	162.14	ALogp:	1.3
HBD:	1	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	46.5	Aromatic Rings:	2
Heavy Atoms:	12	QED Weighted:	0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.723	MDCK Permeability:	0.00001760
Pgp-inhibitor:	0.002	Pgp-substrate:	0.961
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.996
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.123	Plasma Protein Binding (PPB):	87.71%
Volume Distribution (VD):	0.525	Fu:	16.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.95	CYP1A2-substrate:	0.908
CYP2C19-inhibitor:	0.212	CYP2C19-substrate:	0.072
CYP2C9-inhibitor:	0.073	CYP2C9-substrate:	0.818
CYP2D6-inhibitor:	0.197	CYP2D6-substrate:	0.726
CYP3A4-inhibitor:	0.049	CYP3A4-substrate:	0.204

ADMET: Excretion

Clearance (CL):

12.507

Half-life (T1/2):

0.83

ADMET: Toxicity

hERG Blockers:	0.089	Human Hepatotoxicity (H-HT):	0.095
Drug-inuced Liver Injury (DILI):	0.733	AMES Toxicity:	0.116
Rat Oral Acute Toxicity:	0.404	Maximum Recommended Daily Dose:	0.327
Skin Sensitization:	0.534	Carcinogencity:	0.786
Eye Corrosion:	0.657	Eye Irritation:	0.991
Respiratory Toxicity:	0.433

*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
ENC002809		0.522			D0QV5T		0.382
ENC002793		0.510			D0Z3DY		0.377
ENC000025		0.500			D0E3OF		0.356
ENC001539		0.458			D07HBX		0.356
ENC001562		0.447			D09ZIS		0.352
ENC000036		0.431			D02TJS		0.329
ENC001561		0.429			D05HFY		0.325
ENC001447		0.429			D0L5PO		0.323
ENC000675		0.404			D03GET		0.321
ENC001537		0.404			D0D5GG		0.315

*Note: the compound similarity was calculated by RDKIT.