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	Chaetomugilin Q
	Molecular Formula	C22H29ClO6
	IUPAC Name*	(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8H-isochromen-6-one
	SMILES	C[C@H](/C=C/C1=CC2=C(C(=O)[C@@]([C@H](C2=CO1)CC(=O)[C@@H](C)[C@H](C)O)(C)O)Cl)[C@@H](C)O
	InChI	InChI=1S/C22H29ClO6/c1-11(13(3)24)6-7-15-8-16-17(10-29-15)18(9-19(26)12(2)14(4)25)22(5,28)21(27)20(16)23/h6-8,10-14,18,24-25,28H,9H2,1-5H3/b7-6+/t11-,12+,13-,14+,18+,22+/m1/s1
	InChIKey	VWKWLVNURGSWPO-WGGDPNRLSA-N
	Synonyms	Chaetomugilin Q; CHEMBL1797230
	CAS	NA
	PubChem CID	53358199
	ChEMBL ID	CHEMBL1797230

*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:	424.9	ALogp:	1.4
HBD:	3	HBA:	6
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.0	Aromatic Rings:	2
Heavy Atoms:	29	QED Weighted:	0.577

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.599	MDCK Permeability:	0.00001850
Pgp-inhibitor:	0.001	Pgp-substrate:	0.64
Human Intestinal Absorption (HIA):	0.015	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.034

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.781	Plasma Protein Binding (PPB):	74.56%
Volume Distribution (VD):	1.073	Fu:	15.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.707	CYP1A2-substrate:	0.282
CYP2C19-inhibitor:	0.156	CYP2C19-substrate:	0.76
CYP2C9-inhibitor:	0.083	CYP2C9-substrate:	0.076
CYP2D6-inhibitor:	0.195	CYP2D6-substrate:	0.033
CYP3A4-inhibitor:	0.814	CYP3A4-substrate:	0.654

ADMET: Excretion

Clearance (CL):

3.696

Half-life (T1/2):

0.422

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.861
Drug-inuced Liver Injury (DILI):	0.737	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.947	Maximum Recommended Daily Dose:	0.361
Skin Sensitization:	0.678	Carcinogencity:	0.948
Eye Corrosion:	0.004	Eye Irritation:	0.027
Respiratory Toxicity:	0.98

*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
ENC005878		0.807			D03KIA		0.250
ENC005844		0.807			D0JE2E		0.224
ENC002778		0.724			D08GHB		0.205
ENC002610		0.724			D02GAC		0.191
ENC004405		0.576			D0R6RC		0.191
ENC002612		0.574			D0Z1WA		0.188
ENC005437		0.560			D0L5FY		0.186
ENC002178		0.542			D0C8HR		0.183
ENC002611		0.515			D0U9QU		0.183
ENC002501		0.500			D06YFA		0.182

*Note: the compound similarity was calculated by RDKIT.