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	Sorbicillin
	Molecular Formula	C14H16O3
	IUPAC Name*	(2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one
	SMILES	C/C=C/C=C/C(=O)C1=C(C(=C(C(=C1)C)O)C)O
	InChI	InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+
	InChIKey	RKKPUBAAIGFXOG-YTXTXJHMSA-N
	Synonyms	Sorbicillin; 79950-85-9; (2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one; 2V94TML24G; 3-Hydroxy-2,4-dimethyl-6-(1-oxo-hexa-2,4-dienyl)phenol; Osrbicilin; (2E,4E)-1-(2,4-Dihydroxy-3,5-dimethylphenyl)-2,4-hexadien-1-one; 2,4-Hexadien-1-one, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-, (2E,4E)-; UNII-2V94TML24G; MEGxm0_000242; SCHEMBL3122114; CHEMBL4437946; ACon0_000046; ACon1_001459; CHEBI:167836; DTXSID601347883; ZINC5132802; NCGC00180484-01; HY-146748; CS-0438616; BRD-K91836452-001-01-3; Q27255645; (2E,4E)-1-(2,4-Dihydroxy-3,5-dimethylphenyl)-2,4-hexadien-1-one #; 2,4-Hexadien-1-one, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-, (E,E)-; NCGC00180484-02!(2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one
	CAS	79950-85-9
	PubChem CID	5376187
	ChEMBL ID	CHEMBL4437946

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Xylenes Direct Parent: Xylenols	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:	232.27	ALogp:	3.6
HBD:	2	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	17	QED Weighted:	0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.766	MDCK Permeability:	0.00002310
Pgp-inhibitor:	0.001	Pgp-substrate:	0.019
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.121	Plasma Protein Binding (PPB):	99.44%
Volume Distribution (VD):	0.241	Fu:	1.39%

ADMET: Metabolism

CYP1A2-inhibitor:	0.843	CYP1A2-substrate:	0.932
CYP2C19-inhibitor:	0.179	CYP2C19-substrate:	0.458
CYP2C9-inhibitor:	0.115	CYP2C9-substrate:	0.598
CYP2D6-inhibitor:	0.324	CYP2D6-substrate:	0.796
CYP3A4-inhibitor:	0.09	CYP3A4-substrate:	0.278

ADMET: Excretion

Clearance (CL):

9.194

Half-life (T1/2):

0.809

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.541
Drug-inuced Liver Injury (DILI):	0.194	AMES Toxicity:	0.514
Rat Oral Acute Toxicity:	0.669	Maximum Recommended Daily Dose:	0.946
Skin Sensitization:	0.956	Carcinogencity:	0.547
Eye Corrosion:	0.056	Eye Irritation:	0.931
Respiratory Toxicity:	0.929

*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
ENC004879		0.787			D05QDC		0.282
ENC002528		0.698			D0B1IP		0.250
ENC001498		0.592			D0V9EN		0.231
ENC005051		0.532			D0T3NY		0.229
ENC004624		0.509			D05FTJ		0.218
ENC005052		0.508			D09EBS		0.215
ENC002196		0.460			D0L5FY		0.212
ENC001744		0.379			D0Y7PG		0.207
ENC001445		0.368			D0H2ZW		0.205
ENC005698		0.358			D0J1VY		0.198

*Note: the compound similarity was calculated by RDKIT.