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	Gliocladic acid
	Molecular Formula	C14H22O4
	IUPAC Name*	(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
	SMILES	CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\CO)/C(=O)O)CO
	InChI	InChI=1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13-/m1/s1
	InChIKey	SLVSUVFUFJKMCV-URFGDBDFSA-N
	Synonyms	Gliocladic acid; (E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid; Gliocladic acid_130132; CHEMBL488443; CHEBI:181498; ZINC15257890; NCGC00380929-01; (E)-2-Hydroxymethyl-3-[3-(hydroxymethyl)-6alpha-(1-methylethyl)-2-cyclohexen-1beta-yl]propenoic acid
	CAS	NA
	PubChem CID	26495249
	ChEMBL ID	CHEMBL488443

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Menthane monoterpenoids	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:	254.32	ALogp:	1.1
HBD:	3	HBA:	4
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.8	Aromatic Rings:	1
Heavy Atoms:	18	QED Weighted:	0.519

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.976	MDCK Permeability:	0.00002760
Pgp-inhibitor:	0	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.308	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.845	Plasma Protein Binding (PPB):	68.09%
Volume Distribution (VD):	0.426	Fu:	23.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025	CYP1A2-substrate:	0.067
CYP2C19-inhibitor:	0.015	CYP2C19-substrate:	0.196
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.195
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.113
CYP3A4-inhibitor:	0.016	CYP3A4-substrate:	0.149

ADMET: Excretion

Clearance (CL):

2.877

Half-life (T1/2):

0.896

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.898
Drug-inuced Liver Injury (DILI):	0.361	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.078	Maximum Recommended Daily Dose:	0.906
Skin Sensitization:	0.939	Carcinogencity:	0.362
Eye Corrosion:	0.073	Eye Irritation:	0.969
Respiratory Toxicity:	0.559

*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
ENC003998		0.705			D0YH0N		0.238
ENC004062		0.514			D04CSZ		0.222
ENC002578		0.478			D07VFD		0.219
ENC004921		0.444			D06PSS		0.217
ENC004003		0.438			D0P4MT		0.212
ENC003999		0.425			D0I0EG		0.197
ENC003589		0.421			D07SJT		0.194
ENC004007		0.333			D0D1SG		0.190
ENC003649		0.333			D0KR5B		0.190
ENC000762		0.328			D09KDV		0.189

*Note: the compound similarity was calculated by RDKIT.