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	Dechlorogriseofulvin
	Molecular Formula	C17H18O6
	IUPAC Name*	(2S,5'R)-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
	SMILES	C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C=C(C=C3OC)OC)OC
	InChI	InChI=1S/C17H18O6/c1-9-5-10(18)6-14(22-4)17(9)16(19)15-12(21-3)7-11(20-2)8-13(15)23-17/h6-9H,5H2,1-4H3/t9-,17+/m1/s1
	InChIKey	QPCYNIYZPDJCMB-XLFHBGCDSA-N
	Synonyms	Dechlorogriseofulvin; 3680-32-8; 7-Dechloro Griseofulvin; 7-Dechlorogriseofulvin; ER776J3MGD; Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 2',4,6-trimethoxy-6'-methyl-; (2S,5'R)-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione; Spiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione, 2',4,6-trimethoxy-6'-methyl-; (1'S,6'R)-2',4,6-Trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione; Dechlorogriseofulvin, 7-; UNII-ER776J3MGD; MEGxm0_000111; CHEMBL4086724; ACon1_000934; ZINC6030649; 2',4,6-Trimethoxy-6'-methylspiro(benzofuran-2(3H),1'-(2)cyclohexene)-3,4'-dione; NCGC00169215-01; NCGC00169215-02; GRISEOFULVIN IMPURITY B [EP IMPURITY]; BRD-K81081971-001-01-0; Q27896679; (2S,5'R)-3',4,6-trimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohex-2-ene]-1',3-dione; (1'S,6'R)-2',4,6-TRIMETHOXY-6'-METHYLSPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE; (2S)-2',4,6-Trimethoxy-6'beta-methylspiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione; NCGC00169215-02_C17H18O6_(2S,6'R)-2',4,6-Trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione; SPIRO(BENZOFURAN-2(3H),1'-(2)CYCLOHEXENE)-3,4'-DIONE, 2',4,6-TRIMETHOXY-6'-METHYL-, (1'S,6'R)-
	CAS	3680-32-8
	PubChem CID	24066885
	ChEMBL ID	CHEMBL4086724

*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:	318.32	ALogp:	1.6
HBD:	0	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	71.1	Aromatic Rings:	3
Heavy Atoms:	23	QED Weighted:	0.853

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.716	MDCK Permeability:	0.00004280
Pgp-inhibitor:	0.657	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.879

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.459	Plasma Protein Binding (PPB):	72.25%
Volume Distribution (VD):	1.215	Fu:	19.56%

ADMET: Metabolism

CYP1A2-inhibitor:	0.266	CYP1A2-substrate:	0.921
CYP2C19-inhibitor:	0.198	CYP2C19-substrate:	0.887
CYP2C9-inhibitor:	0.25	CYP2C9-substrate:	0.074
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.358
CYP3A4-inhibitor:	0.167	CYP3A4-substrate:	0.842

ADMET: Excretion

Clearance (CL):

11.199

Half-life (T1/2):

0.228

ADMET: Toxicity

hERG Blockers:	0.036	Human Hepatotoxicity (H-HT):	0.924
Drug-inuced Liver Injury (DILI):	0.879	AMES Toxicity:	0.125
Rat Oral Acute Toxicity:	0.844	Maximum Recommended Daily Dose:	0.612
Skin Sensitization:	0.591	Carcinogencity:	0.868
Eye Corrosion:	0.003	Eye Irritation:	0.032
Respiratory Toxicity:	0.938

*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
ENC002579		1.000			D0C1SF		0.684
ENC003538		0.783			D02LZB		0.302
ENC001073		0.684			D09DHY		0.300
ENC003227		0.615			D04TDQ		0.287
ENC002019		0.566			D06GCK		0.282
ENC005981		0.472			D01FFA		0.280
ENC002708		0.465			D0D4HN		0.276
ENC003637		0.461			D0AO5H		0.274
ENC001494		0.438			D0L1JW		0.265
ENC005584		0.432			D07MGA		0.265

*Note: the compound similarity was calculated by RDKIT.