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	Ambuic acid
	Molecular Formula	C19H26O6
	IUPAC Name*	(E)-4-[(1R,5R,6R)-3-[(E)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
	SMILES	CCCCC/C=C/C1=C([C@H]([C@@H]2[C@](C1=O)(O2)C/C=C(\C)/C(=O)O)O)CO
	InChI	InChI=1S/C19H26O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,15,17,20-21H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t15-,17-,19+/m1/s1
	InChIKey	UDSQZJMGPSRCEM-HDKVZZTHSA-N
	Synonyms	Ambuic acid; 340774-69-8; (2E)-4-[(1R,5R,6R)-3-(1E)-1-Hepten-1-yl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methyl-2-butenoic acid; (+)-Ambuic Acid; (2E)-4-[(1R,5R,6R)-3-(1E)-1-Hepten-1-yl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methyl-2-butenoicacid; C19H26O6; CHEMBL562502; SCHEMBL5484601; DTXSID101318126; HB3759; AKOS037435228; (2E,5R,6R,7R,8E,10E)-2-Methyl-5,9-carbonyl-5,6-epoxy-7-hydroxy-8-(hydroxymethyl)-2,8,10-hexadecatrienoic acid; (E)-4-[(1R,5R,6R)-3-[(E)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
	CAS	340774-69-8
	PubChem CID	11152290
	ChEMBL ID	CHEMBL562502

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acids and conjugate Direct Parent: Heterocyclic fatty acids	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:	350.4	ALogp:	2.0
HBD:	3	HBA:	6
Rotatable Bonds:	9	Lipinski's rule of five:	Accepted
Polar Surface Area:	107.0	Aromatic Rings:	2
Heavy Atoms:	25	QED Weighted:	0.335

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.932	MDCK Permeability:	0.00002650
Pgp-inhibitor:	0	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.045	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.647	Plasma Protein Binding (PPB):	56.34%
Volume Distribution (VD):	0.83	Fu:	35.86%

ADMET: Metabolism

CYP1A2-inhibitor:	0.01	CYP1A2-substrate:	0.542
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.635
CYP2C9-inhibitor:	0.013	CYP2C9-substrate:	0.315
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.088
CYP3A4-inhibitor:	0.034	CYP3A4-substrate:	0.081

ADMET: Excretion

Clearance (CL):

2.035

Half-life (T1/2):

0.747

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.087
Drug-inuced Liver Injury (DILI):	0.975	AMES Toxicity:	0.03
Rat Oral Acute Toxicity:	0.756	Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.538	Carcinogencity:	0.185
Eye Corrosion:	0.984	Eye Irritation:	0.617
Respiratory Toxicity:	0.776

*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
ENC004331		0.426			D06FEA		0.305
ENC004326		0.396			D0N3NO		0.303
ENC002511		0.396			D0V0IX		0.266
ENC004330		0.392			D09SRR		0.265
ENC004325		0.378			D0I4DQ		0.257
ENC004324		0.371			D0UE9X		0.250
ENC003663		0.365			D07PCI		0.242
ENC002025		0.330			D0O1PH		0.241
ENC002292		0.320			D0H2YX		0.238
ENC004770		0.315			D00HCQ		0.236

*Note: the compound similarity was calculated by RDKIT.