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	Scopoletin
	Molecular Formula	C10H8O4
	IUPAC Name*	7-hydroxy-6-methoxychromen-2-one
	SMILES	COC1=C(C=C2C(=C1)C=CC(=O)O2)O
	InChI	InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
	InChIKey	RODXRVNMMDRFIK-UHFFFAOYSA-N
	Synonyms	scopoletin; 92-61-5; Gelseminic acid; 7-Hydroxy-6-methoxy-2H-chromen-2-one; 6-Methylesculetin; Chrysatropic acid; Scopoletine; 7-Hydroxy-6-methoxycoumarin; Murrayetin; Scopoletol; Escopoletin; 6-O-Methylesculetin; 6-Methoxy-7-hydroxycoumarin; 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one; 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-; 6-Methoxyumbelliferone; Esculetin 6-methyl ether; 7-hydroxy-6-methoxychromen-2-one; beta-Methylesculetin; Buxuletin; .beta.-Methylesculetin; Esculetin-6-methyl ether; Baogongteng B; COUMARIN, 7-HYDROXY-6-METHOXY-; NSC 405647; KLF1HS0SXJ; 7-hydroxy-6-methoxy-chromen-2-one; NSC405647; NSC-405647; CHEMBL71851; CHEBI:17488; Gelseminic acid;Chrysatropic acid; TNP00096; Chrysotropic Acid; Acid, Gelseminic; Acid, Chrysotropic; SMR000112541; CCRIS 3592; SR-01000841273; UNII-KLF1HS0SXJ; EINECS 202-171-9; MFCD00006872; BRN 0156296; b-Methylaesculetin; beta -methylesculetin; COPOLETIN; Scopoletin, >=99%; SCOPOLETIN [MI]; Prestwick0_000962; Prestwick1_000962; Prestwick2_000962; Prestwick3_000962; Spectrum2_001207; Spectrum3_001532; Spectrum4_001054; Spectrum5_000654; Aesculetin 6-methyl ether; SCOPOLETIN [USP-RS]; BIDD:PXR0125; BSPBio_000963; BSPBio_002944; KBioGR_001348; 5-18-03-00203 (Beilstein Handbook Reference); 7-hydroxy-6-methoxy-coumarin; MLS002154074; MLS002472878; DivK1c_000720; SCHEMBL147702; SPECTRUM1502242; 7-hydroxy 6-methoxy coumarine; SPBio_000994; SPBio_002884; Scopoletin, analytical standard; BPBio1_001061; MEGxp0_001192; DTXSID0075368; ACon1_000143; HMS502D22; KBio1_000720; KBio3_002444; ZINC57733; NINDS_000720; HMS1571A05; HMS1921N16; HMS2098A05; HMS2268G04; HMS3885K10; ALBB-023369; BCP13342; HY-N0342; 6-methoxy-7-oxidanyl-chromen-2-one; BDBM50156693; CCG-39140; s3881; STL570289; TD8126; AKOS000277133; CS-5791; CAS-92-61-5; IDI1_000720; 7-hydroxy-6-methoxy-1-benzopyran-2-one; NCGC00016349-01; NCGC00016349-02; NCGC00016349-03; NCGC00016349-04; NCGC00016349-05; NCGC00016349-06; NCGC00016349-07; NCGC00016349-08; NCGC00094973-01; NCGC00094973-02; NCGC00094973-03; AC-34125; AS-65759; NCI60_003834; 7-Hydroxy-6-methoxy-2H-chromen-2-one #; DB-050232; AB00443525; FT-0631451; S0367; C01752; S-2000; 006S872; A844290; Q2472366; SR-01000841273-3; SR-01000841273-4; BRD-K96163925-001-06-5; BRD-K96163925-001-09-9; 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI); 0B4B9FAA-686D-4977-AA08-65F8E4F1977C; SCOPOLETIN (CONSTITUENT OF STINGING NETTLE) [DSC]; Scopoletin, United States Pharmacopeia (USP) Reference Standard; T83
	CAS	92-61-5
	PubChem CID	5280460
	ChEMBL ID	CHEMBL71851

*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:	192.17	ALogp:	1.5
HBD:	1	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	55.8	Aromatic Rings:	2
Heavy Atoms:	14	QED Weighted:	0.702

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.725	MDCK Permeability:	0.00001630
Pgp-inhibitor:	0.003	Pgp-substrate:	0.945
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.236
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.157	Plasma Protein Binding (PPB):	83.62%
Volume Distribution (VD):	0.689	Fu:	19.39%

ADMET: Metabolism

CYP1A2-inhibitor:	0.971	CYP1A2-substrate:	0.948
CYP2C19-inhibitor:	0.181	CYP2C19-substrate:	0.078
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.85
CYP2D6-inhibitor:	0.487	CYP2D6-substrate:	0.878
CYP3A4-inhibitor:	0.305	CYP3A4-substrate:	0.292

ADMET: Excretion

Clearance (CL):

13.312

Half-life (T1/2):

0.85

ADMET: Toxicity

hERG Blockers:	0.09	Human Hepatotoxicity (H-HT):	0.245
Drug-inuced Liver Injury (DILI):	0.814	AMES Toxicity:	0.06
Rat Oral Acute Toxicity:	0.069	Maximum Recommended Daily Dose:	0.372
Skin Sensitization:	0.555	Carcinogencity:	0.595
Eye Corrosion:	0.358	Eye Irritation:	0.978
Respiratory Toxicity:	0.233

*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
ENC001561		0.667			D08SKH		0.417
ENC001524		0.569			D0E9CD		0.408
ENC001623		0.537			D07MGA		0.351
ENC001562		0.521			D06GCK		0.350
ENC001367		0.490			D0DJ1B		0.303
ENC001539		0.442			D00CSQ		0.284
ENC005717		0.429			D05CKR		0.279
ENC005716		0.429			D04AIT		0.276
ENC000078		0.417			D08ZEB		0.273
ENC002901		0.415			D0K8KX		0.269

*Note: the compound similarity was calculated by RDKIT.