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	Dehydrogriseofulvin
	Molecular Formula	C17H15ClO6
	IUPAC Name*	(2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
	SMILES	CC1=CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
	InChI	InChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1
	InChIKey	ISLYVROQSJYFAZ-KRWDZBQOSA-N
	Synonyms	Dehydrogriseofulvin; Amudene; 3573-90-8; (-)-Dehydro Griseofulvin; Dehydro Griseofulvin; Griseofulvin, dehydro-; 2S5ET7TN92; (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione; Spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (S)-; Spiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (S)-; (2S)-7-CHLORO-3',4,6-TRIMETHOXY-5'-METHYLSPIRO(1-BENZOFURAN-2,4'-CYCLOHEXA-2,5-DIENE)-1',3-DIONE; UNII-2S5ET7TN92; (-)-DEHYDROGRISEOFULVIN; CHEMBL4127442; CHEBI:81999; DTXSID00957141; ZINC3132633; GRISEOFULVIN IMPURITY C [EP IMPURITY]; C18838; Q27155679; (1'S)-7-CHLORO-2',4,6-TRIMETHOXY-6'-METHYL-3H-SPIRO(1-BENZOFURAN-2,1'-CYCLOHEXA(2,5)DIENE)-3,4'-DIONE; 7-Chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-3,4'-dione; SPIRO(BENZOFURAN-2(3H),1'-(2,5)CYCLOHEXADIENE)-3,4'-DIONE, 7-CHLORO-2',4,6-TRIMETHOXY-6'-METHYL-, (1'S)-; Spiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-
	CAS	3573-90-8
	PubChem CID	3082005
	ChEMBL ID	CHEMBL4127442

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzofurans Subclass: No Rank at Level Subclass Direct Parent: Benzofurans	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:	350.7	ALogp:	1.9
HBD:	0	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	71.1	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.83

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.616	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0.062	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.026

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.074	Plasma Protein Binding (PPB):	88.44%
Volume Distribution (VD):	1.165	Fu:	6.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.399	CYP1A2-substrate:	0.972
CYP2C19-inhibitor:	0.397	CYP2C19-substrate:	0.901
CYP2C9-inhibitor:	0.398	CYP2C9-substrate:	0.072
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.153
CYP3A4-inhibitor:	0.232	CYP3A4-substrate:	0.908

ADMET: Excretion

Clearance (CL):

8.676

Half-life (T1/2):

0.248

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.917
Drug-inuced Liver Injury (DILI):	0.944	AMES Toxicity:	0.408
Rat Oral Acute Toxicity:	0.95	Maximum Recommended Daily Dose:	0.476
Skin Sensitization:	0.869	Carcinogencity:	0.887
Eye Corrosion:	0.003	Eye Irritation:	0.112
Respiratory Toxicity:	0.975

*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
ENC003227		0.684			D0C1SF		0.625
ENC001073		0.625			D06GCK		0.314
ENC003637		0.610			D02LZB		0.308
ENC005981		0.547			D09DHY		0.306
ENC002579		0.438			D0Y7TS		0.284
ENC002478		0.438			D04TDQ		0.282
ENC002019		0.435			D0AO5H		0.281
ENC004499		0.413			D0D4HN		0.271
ENC005938		0.402			D0NJ3V		0.271
ENC004498		0.392			D0G4KG		0.269

*Note: the compound similarity was calculated by RDKIT.