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	Chaetoviridin A
	Molecular Formula	C23H25ClO6
	IUPAC Name*	(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
	SMILES	CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl
	InChI	InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,23-/m0/s1
	InChIKey	HWSQVPGTQUYLEQ-CCBHEJLASA-N
	Synonyms	Chaetoviridin A; 128252-98-2; CCRIS 7226; (6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione; CHEBI:67610; CHEMBL1802150; DTXSID80893270; (6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione; HB3829; 1267888-95-8; J-005582; Q27136080; (6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methyl-butanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione; 6H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 5-chloro-9-[(2S,3R)-3-hydroxy-20methyl-1-oxobutyl]-6a-methyl-3-[(1E,3S)-3-methyl-1-pentenyl)-,(6aS)
	CAS	1308671-17-1
	PubChem CID	6450533
	ChEMBL ID	CHEMBL1802150

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Cyclohexenones	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:	432.9	ALogp:	3.3
HBD:	1	HBA:	6
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.9	Aromatic Rings:	3
Heavy Atoms:	30	QED Weighted:	0.495

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.76	MDCK Permeability:	0.00001930
Pgp-inhibitor:	0.361	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.056	20% Bioavailability (F20%):	0.906
30% Bioavailability (F30%):	0.9

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.186	Plasma Protein Binding (PPB):	80.52%
Volume Distribution (VD):	2.269	Fu:	9.47%

ADMET: Metabolism

CYP1A2-inhibitor:	0.952	CYP1A2-substrate:	0.688
CYP2C19-inhibitor:	0.935	CYP2C19-substrate:	0.571
CYP2C9-inhibitor:	0.914	CYP2C9-substrate:	0.037
CYP2D6-inhibitor:	0.94	CYP2D6-substrate:	0.013
CYP3A4-inhibitor:	0.961	CYP3A4-substrate:	0.302

ADMET: Excretion

Clearance (CL):

2.065

Half-life (T1/2):

0.156

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.941
Drug-inuced Liver Injury (DILI):	0.981	AMES Toxicity:	0.483
Rat Oral Acute Toxicity:	0.771	Maximum Recommended Daily Dose:	0.889
Skin Sensitization:	0.921	Carcinogencity:	0.931
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.951

*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
ENC002525		0.736			D0WY9N		0.217
ENC002010		0.663			D03KIA		0.216
ENC005878		0.571			D0JE2E		0.209
ENC005844		0.571			D0C1SF		0.208
ENC005420		0.537			D0O6KE		0.208
ENC004761		0.537			D02GAC		0.194
ENC003626		0.500			D0R6RC		0.194
ENC002613		0.491			D0Z1WA		0.191
ENC004762		0.487			D0QD1G		0.188
ENC002529		0.486			D0TK7R		0.187

*Note: the compound similarity was calculated by RDKIT.