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	Esculetin
	Molecular Formula	C9H6O4
	IUPAC Name*	6,7-dihydroxychromen-2-one
	SMILES	C1=CC(=O)OC2=CC(=C(C=C21)O)O
	InChI	InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
	InChIKey	ILEDWLMCKZNDJK-UHFFFAOYSA-N
	Synonyms	Esculetin; 305-01-1; 6,7-DIHYDROXYCOUMARIN; Aesculetin; 6,7-Dihydroxy-2H-chromen-2-one; Cichorigenin; Esculetol; Cichoriin aglucon; Esculatin; Esculin aglucon; Esculin aglycon; Cichoriin aglycon; Asculetine; 6,7-dihydroxychromen-2-one; 2H-1-Benzopyran-2-one, 6,7-dihydroxy-; 6,7-Dihydroxy-2-benzopyrone; 6,7-Dihydroxy-2H-1-benzopyran-2-one; Coumarin, 6,7-dihydroxy-; NSC 26428; 91753-33-2; 6,7-bis(oxidanyl)chromen-2-one; 6,7-Dihydroxycounmarin; MFCD00006874; MLS000069479; CHEMBL244743; SM2XD6V944; CHEBI:490095; 6,7-dihydroxy-1-benzopyran-2-one; NSC26428; NSC-26428; SMR000059055; esculetine; CCRIS 7065; EINECS 206-161-5; BRN 0152788; UNII-SM2XD6V944; Esculetol); Aesculetin ,(S); Cichorigenin\|Aesculetin; Spectrum_001166; Aesculetin (cichorigenin; 6,7-dihydroxy-coumarin; SpecPlus_000334; ESCULETIN [MI]; ESCULETIN [INCI]; Prestwick0_000940; Prestwick1_000940; Prestwick2_000940; Prestwick3_000940; Spectrum2_000586; Spectrum3_000752; Spectrum4_001886; Spectrum5_000512; bmse000986; Oprea1_719746; SCHEMBL24641; 6,7-Dihydroxy-2-chromenone; BSPBio_000880; BSPBio_002364; KBioGR_002416; KBioSS_001646; 5-18-03-00202 (Beilstein Handbook Reference); 6,7-Dihydroxycoumarin, 8CI; DivK1c_006430; Esculetin, analytical standard; SPECTRUM1500899; SPBio_000432; SPBio_003049; 6,7-Dihydroxycoumarin, 98%; BPBio1_000968; GTPL5180; DTXSID3075383; BDBM34571; cid_5281416; KBio1_001374; KBio2_001646; KBio2_004214; KBio2_006782; KBio3_001584; ZINC57908; DTXSID801293090; HMS1570L22; HMS1921M14; HMS2097L22; HMS2233G24; HMS3373K09; KUC108669N; 2,6-Dihydroxy-7H-chromen-7-one; ALBB-023362; AMY25634; EX-A6796; HY-N0284; Coumarin, 6,7-dihydroxy- Esculetin; BBL037229; CCG-38509; s4711; STL560155; 6,7-Dihydroxy-2H-chromen-2-one #; AKOS000276955; Esculetin [Matrix for MALDI-TOF/MS]; SDCCGMLS-0066669.P001; 2,6-Dihydroxy-7H-1-benzopyran-7-one; SMP2_000093; NCGC00016425-01; NCGC00016425-02; NCGC00016425-03; NCGC00016425-04; NCGC00016425-05; NCGC00016425-06; NCGC00094873-01; NCGC00094873-02; AC-18400; AC-34573; AS-11863; CAS-305-01-1; KSC-11-243-1; NCI60_002119; SY036794; DB-014626; AB00489955; CS-0008780; E0386; E1287; FT-0620854; A14553; C09263; E-3400; E-3401; O11524; 2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI); 305E011; A820407; SR-01000721907; Q3058018; SR-01000721907-2; BRD-K58149231-001-06-9; BRD-K58149231-001-10-1; B0005-464319; Esculetin, European Pharmacopoeia (EP) Reference Standard; HFC
	CAS	305-01-1
	PubChem CID	5281416
	ChEMBL ID	CHEMBL244743

*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: 6,7-dihydroxycoumarins	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:	178.14	ALogp:	1.2
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	2
Heavy Atoms:	13	QED Weighted:	0.475

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.765	MDCK Permeability:	0.00001240
Pgp-inhibitor:	0.001	Pgp-substrate:	0.937
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.997
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.031	Plasma Protein Binding (PPB):	85.21%
Volume Distribution (VD):	0.487	Fu:	19.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.91	CYP1A2-substrate:	0.74
CYP2C19-inhibitor:	0.053	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.061	CYP2C9-substrate:	0.757
CYP2D6-inhibitor:	0.472	CYP2D6-substrate:	0.609
CYP3A4-inhibitor:	0.434	CYP3A4-substrate:	0.151

ADMET: Excretion

Clearance (CL):

16.579

Half-life (T1/2):

0.882

ADMET: Toxicity

hERG Blockers:	0.049	Human Hepatotoxicity (H-HT):	0.116
Drug-inuced Liver Injury (DILI):	0.882	AMES Toxicity:	0.12
Rat Oral Acute Toxicity:	0.099	Maximum Recommended Daily Dose:	0.561
Skin Sensitization:	0.921	Carcinogencity:	0.721
Eye Corrosion:	0.395	Eye Irritation:	0.979
Respiratory Toxicity:	0.301

*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
ENC001537		0.667			D04AIT		0.362
ENC001562		0.556			D0K8KX		0.352
ENC001524		0.453			D08SKH		0.344
ENC001539		0.440			D0T7OW		0.320
ENC002806		0.429			D0V9EN		0.315
ENC000025		0.417			D07MOX		0.308
ENC004389		0.397			D08HVR		0.304
ENC001747		0.396			D06GCK		0.296
ENC003772		0.387			D07MGA		0.293
ENC001447		0.385			D0BA6T		0.293

*Note: the compound similarity was calculated by RDKIT.