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	3,4-Dihydrocoumarin
	Molecular Formula	C9H8O2
	IUPAC Name*	3,4-dihydrochromen-2-one
	SMILES	C1CC(=O)OC2=CC=CC=C21
	InChI	InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
	InChIKey	VMUXSMXIQBNMGZ-UHFFFAOYSA-N
	Synonyms	dihydrocoumarin; 3,4-dihydrocoumarin; 119-84-6; hydrocoumarin; chroman-2-one; Benzodihydropyrone; melilotin; 2-chromanone; melilotol; 1,2-benzodihydropyrone; melilotic lactone; Melilotine; 2H-1-Benzopyran-2-one, 3,4-dihydro-; Oxochroman; 3,4-Dihydro-2H-1-benzopyran-2-one; Melilotic acid lactone; Chroman, 2-oxo-; Benzopyranone, dihydro-; Dihydrobenzopyrone; Coumarin, 3,4-dihydro-; Usaf do-12; 2-Hydroxydihydrocinnamic acid lactone; Meliotine; NCI-C55890; 3,4-dihydrochromen-2-one; 3,4-Dyhydrocoumarin; 3,4-Dihydro-1-benzopyran-2-one; 3,4-dihydro-2H-chromen-2-one; o-hydroxydihydrocinnamic acid lactone; FEMA No. 2381; 2-oxo-chroman; Hydrocinnamic acid, o-hydroxy-, delta-lactone; Hydroxydihydrocinnamic acid lactone, o-; o-hydroxyhydrocinnamic acid delta-lactone; o-hydroxyhydrocinnamic acid lactone; NM5K1Y1BT2; CHEMBL89306; COUMARIN,3,4-DIHYDRO; CHEBI:16151; NSC10121; NSC-10121; DSSTox_CID_474; Hydrocinnamic acid, o-hydroxy-, .delta.-lactone; DSSTox_RID_75613; DSSTox_GSID_20474; CAS-119-84-6; CCRIS 5803; HSDB 4333; EINECS 204-354-9; NSC 10121; UNII-NM5K1Y1BT2; BRN 0004584; dihydrocumarin; dihydrocoumarine; AI3-03425; 2-Oxochroman; Melilotin??; Dihydrobenzenopyrone; Hydrocoumarin, 8CI; Dihydro-Benzopyranone; MFCD00006881; 2,3-dihydrocoumarin; 3,4-Dihydrocumarine; Coumarin,4-dihydro-; Melilotin (coumarin); 3,4-dihydrocoumarine; hydrocinnamic acid, o-hydroxy-,lactone; 3,4 -dihydrocoumarin; 3,4-Dihydroxycoumarin; 3,4-Dihydro-Coumarin; Dihydrocoumarin, 99%; MELILOTIN [HSDB]; bmse000412; SCHEMBL28795; 5-17-10-00013 (Beilstein Handbook Reference); MLS002454372; 2-Hydroxyhydrocinnamic lactone; DIHYDROCOUMARIN [FHFI]; DIHYDROCOUMARIN [INCI]; DTXSID2020474; WLN: T66 BOVT & J; FEMA 2381; HMS2268K22; Dihydrocoumarin, analytical standard; HY-N1926; ZINC5934751; Hydrocinnamic acid, .delta.-lactone; Tox21_202137; Tox21_302745; 2H-1-Benzopyran-2-one,4-dihydro-; BBL027621; BDBM50146070; s9379; STK801851; Dihydrocoumarin, >=99%, FCC, FG; 1,2-BENZODIHYDROPYRONE [FCC]; AKOS000277415; CCG-266187; NCGC00091491-01; NCGC00091491-02; NCGC00256356-01; NCGC00259686-01; AC-34197; NCI60_000035; SMR000112325; VS-08570; 2H-1-Benzopyran-2-one, 3, 4-dihydro-; DB-061667; CS-0018237; D1223; FT-0614320; Dihydrocoumarin 100 microg/mL in Acetonitrile; EN300-49183; C02274; D70234; A892403; O-HYDROXY-HYDROCINNAMIC ACID-.DELTA.-LACTONE; W-108495; Q27098403; Z586249466
	CAS	119-84-6
	PubChem CID	660
	ChEMBL ID	CHEMBL89306

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: 3,4-dihydrocoumarins Subclass: No Rank at Level Subclass Direct Parent: 3,4-dihydrocoumarins	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:	148.16	ALogp:	1.6
HBD:	0	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	2
Heavy Atoms:	11	QED Weighted:	0.416

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.501	MDCK Permeability:	0.00003030
Pgp-inhibitor:	0.023	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.146

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.868	Plasma Protein Binding (PPB):	77.27%
Volume Distribution (VD):	0.465	Fu:	21.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.964	CYP1A2-substrate:	0.147
CYP2C19-inhibitor:	0.713	CYP2C19-substrate:	0.167
CYP2C9-inhibitor:	0.152	CYP2C9-substrate:	0.743
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.762
CYP3A4-inhibitor:	0.017	CYP3A4-substrate:	0.24

ADMET: Excretion

Clearance (CL):

10.207

Half-life (T1/2):

0.83

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.021
Drug-inuced Liver Injury (DILI):	0.047	AMES Toxicity:	0.069
Rat Oral Acute Toxicity:	0.045	Maximum Recommended Daily Dose:	0.079
Skin Sensitization:	0.943	Carcinogencity:	0.796
Eye Corrosion:	0.931	Eye Irritation:	0.979
Respiratory Toxicity:	0.373

*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
ENC000681		0.694			D0MP5H		0.327
ENC000673		0.442			D06OMW		0.321
ENC000345		0.439			D0UM7O		0.305
ENC004792		0.404			D05IHU		0.305
ENC002236		0.400			D0Z9NZ		0.305
ENC000171		0.396			D0R8PX		0.304
ENC001380		0.393			D06DLI		0.302
ENC005244		0.375			D0D5GG		0.302
ENC006142		0.375			D06BYV		0.291
ENC002076		0.367			D0E6YQ		0.288

*Note: the compound similarity was calculated by RDKIT.