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	Umbelliferone
	Molecular Formula	C9H6O3
	IUPAC Name*	7-hydroxychromen-2-one
	SMILES	C1=CC(=CC2=C1C=CC(=O)O2)O
	InChI	InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
	InChIKey	ORHBXUUXSCNDEV-UHFFFAOYSA-N
	Synonyms	Umbelliferone; 7-hydroxycoumarin; 93-35-6; 7-Hydroxy-2H-chromen-2-one; Hydrangin; Skimmetin; 7-hydroxycoumarine; Hydrangine; Skimmetine; 7-Oxycoumarin; Umbelliferon; 2H-1-Benzopyran-2-one, 7-hydroxy-; 7-Hydroxy-2H-1-benzopyran-2-one; 7-hydroxychromen-2-one; Coumarin, 7-hydroxy-; beta-Umbelliferone; 7-hydroxy coumarin; NSC 19790; 7 HC; 7-hydroxy-coumarin; MFCD00006878; NSC19790; CHEMBL51628; 60Z60NTL4G; 7-HC; 7-hydroxy-1-benzopyran-2-one; CHEBI:27510; NSC-19790; 7-oxidanylchromen-2-one; 7-hydroxycumarin; Dichrin A; CCRIS 3591; EINECS 202-240-3; 32922-68-2; BRN 0127683; UNII-60Z60NTL4G; AI3-38054; 7-hydroxycoumarin, 14C-labeled; 7-hydroxycournarin; beta -umbelliferone; 07L; 7-hydroxy-coumarine; .beta.-Umbelliferone; Umbelliferone, 99%; 7-Hydroxy-2-chromenone; Coumarin derivative, 3a; 7 OH COUMARIN; Spectrum2_001962; Spectrum3_000751; 7-hydroxy-chromen-2-one; 7-hydroxycoumarin sulphate; UMBELLIFERONE [MI]; 7-Hydroxy Coumarin ,(S); BIDD:PXR0126; SCHEMBL22018; BSPBio_002362; SPECTRUM231084; 5-18-01-00386 (Beilstein Handbook Reference); MLS002207035; BIDD:ER0671; 2-Hydroxy-7H-chromen-7-one; SPBio_002083; 7-Hydroxy Coumarin-[13C6]; UMBELLIFERONE [WHO-DD]; MEGxp0_000814; DTXSID5052626; ACon1_000219; KBio3_001582; ZINC58111; 7-Hydroxy-2H-chromen-2-one #; Umbelliferone, analytical standard; HMS1607M21; HMS2271N09; HMS3741M03; 2-Hydroxy-7H-1-benzopyran-7-one; ALBB-021296; CS-D1186; HY-N0573; STR04824; BBL027620; BDBM50174558; CCG-39436; s3675; STK331042; Umbelliferone (Hydrangin, Skimmetin); AKOS000120867; NSC-019790; SDCCGMLS-0066941.P001; 7-Hydroxycoumarin;Hydrangin;NSC 19790; NCGC00095801-01; NCGC00095801-02; NCGC00095801-03; NCGC00178691-01; NCGC00178691-02; AC-18399; AC-34707; NCI60_001646; SMR000112324; SY001924; DB-014673; BB 0218364; FT-0621430; H0236; EN300-18075; Umbelliferone, Vetec(TM) reagent grade, 98%; A14827; C09315; U-3000; A801734; A844525; Q416196; BRD-K87991767-001-02-0; BRD-K87991767-001-03-8; Z57150899; F0722-0129; 7-Hydroxycoumarin; Umbelliferone; 7-Hydroxy-2H-1-benzopyran-2-one; Umbelliferone, suitable for fluorescence indicator, >=98.0% (HPLC); 142044-47-1
	CAS	93-35-6
	PubChem CID	5281426
	ChEMBL ID	CHEMBL51628

*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: 7-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:	1.6
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:	-4.679	MDCK Permeability:	0.00001480
Pgp-inhibitor:	0.001	Pgp-substrate:	0.986
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.991
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.08	Plasma Protein Binding (PPB):	85.68%
Volume Distribution (VD):	0.603	Fu:	18.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.973	CYP1A2-substrate:	0.847
CYP2C19-inhibitor:	0.282	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.041	CYP2C9-substrate:	0.918
CYP2D6-inhibitor:	0.664	CYP2D6-substrate:	0.859
CYP3A4-inhibitor:	0.603	CYP3A4-substrate:	0.231

ADMET: Excretion

Clearance (CL):

13.575

Half-life (T1/2):

0.834

ADMET: Toxicity

hERG Blockers:	0.101	Human Hepatotoxicity (H-HT):	0.121
Drug-inuced Liver Injury (DILI):	0.723	AMES Toxicity:	0.047
Rat Oral Acute Toxicity:	0.378	Maximum Recommended Daily Dose:	0.191
Skin Sensitization:	0.428	Carcinogencity:	0.841
Eye Corrosion:	0.575	Eye Irritation:	0.99
Respiratory Toxicity:	0.17

*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
ENC000025		0.571			D08SKH		0.379
ENC001561		0.556			D03UOT		0.333
ENC001539		0.522			D0S2BV		0.310
ENC001537		0.521			D0DJ1B		0.306
ENC002806		0.447			D0U5QK		0.306
ENC002764		0.431			D08ZEB		0.300
ENC004623		0.393			D04AIT		0.296
ENC001524		0.389			D0K8KX		0.288
ENC000078		0.379			D05CKR		0.281
ENC001576		0.375			D01CRB		0.278

*Note: the compound similarity was calculated by RDKIT.