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	7-Dehydrobrefeldin A
	Molecular Formula	C16H22O4
	IUPAC Name*	(1R,2R,3E,7S,11E,13S)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione
	SMILES	C[C@H]1CCC/C=C/[C@@H]2CC(=O)C[C@H]2[C@@H](/C=C/C(=O)O1)O
	InChI	InChI=1S/C16H22O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-12,14-15,18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,14+,15+/m0/s1
	InChIKey	IKUWMGOXYQGWPC-TWAINWRDSA-N
	Synonyms	7-Dehydrobrefeldin A; 62989-90-6; (1R,2R,3E,7S,11E,13S)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione; 7-Oxo-bfa; 7-oxobrefeldin A; 13-keto-brefeldin A; 4H-Cyclopent(f)oxacyclotridecin-4,13(1H)-dione, 6,7,8,9,11a,12,14,14a-octahydro-1-hydroxy-6-methyl-, (1R-(1R,2E,6S,10E,11aS,14aR))-
	CAS	62989-90-6
	PubChem CID	6441091
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	278.34	ALogp:	1.6
HBD:	1	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	63.6	Aromatic Rings:	2
Heavy Atoms:	20	QED Weighted:	0.546

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.497	MDCK Permeability:	0.00002190
Pgp-inhibitor:	0.763	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.056

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.883	Plasma Protein Binding (PPB):	45.27%
Volume Distribution (VD):	0.45	Fu:	52.09%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.108
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.098
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.868
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.57
CYP3A4-inhibitor:	0.216	CYP3A4-substrate:	0.23

ADMET: Excretion

Clearance (CL):

16.566

Half-life (T1/2):

0.883

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.099
Drug-inuced Liver Injury (DILI):	0.172	AMES Toxicity:	0.041
Rat Oral Acute Toxicity:	0.044	Maximum Recommended Daily Dose:	0.895
Skin Sensitization:	0.311	Carcinogencity:	0.745
Eye Corrosion:	0.925	Eye Irritation:	0.321
Respiratory Toxicity:	0.04

*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
ENC003460		0.672			D0K7LU		0.235
ENC002215		0.672			D0WE3O		0.234
ENC005098		0.672			D0D2VS		0.232
ENC003784		0.672			D0C7JF		0.229
ENC004599		0.623			D03DIG		0.227
ENC004602		0.623			D0D1SG		0.221
ENC004603		0.583			D0I5DS		0.217
ENC001867		0.557			D08PIQ		0.217
ENC003403		0.557			D0D2TN		0.217
ENC005407		0.514			D06WTZ		0.214

*Note: the compound similarity was calculated by RDKIT.