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	Isorhapontigenin
	Molecular Formula	C15H14O4
	IUPAC Name*	5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol
	SMILES	COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O
	InChI	InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
	InChIKey	ANNNBEZJTNCXHY-NSCUHMNNSA-N
	Synonyms	Isorhapontigenin; 32507-66-7; Isorhapotogenin; 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol; CZ49V3K5HS; (E)-5-(4-hydroxy-3-methoxystyryl)benzene-1,3-diol; 5-[2-(4-Hydroxy-3-methoxyphenyl)ethenyl]-1,3-benzenediol; 20767-15-1; 3'-methoxy-resveratrol; 5-((1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)-1,3-BENZENEDIOL; 5-[(1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-1,3-BENZENEDIOL; ISOR; 3'-Methoxyresveratrol; UNII-CZ49V3K5HS; CHEMBL110370; MEGxp0_001015; SCHEMBL13004148; SCHEMBL14782177; ACon1_000713; CHEBI:167830; DTXSID601045304; 5-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]benzene-1,3-diol; AMY40659; HY-N2593; 1,3-Benzenediol, 5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-; MFCD12407151; ZINC13541228; AKOS015915135; AC-7023; NCGC00169431-01; AS-49334; CS-0022945; I0804; 3,5,4'-trihydroxy-3'-methoxy-trans-stilbene; 3,4',5-Trihydroxy-3'-methoxy-trans-stilbene; H10554; 5-(4-Hydroxy-3-methoxystyryl)benzene-1,3-diol; 507I667; A821305; Q6086299; 3,4',5-STILBENETRIOL, 3'-METHOXY-, (E)-; 1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-; 1,3-BENZENEDIOL, 5-(2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)-, (E)-; NCGC00169431-02!5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol
	CAS	32507-66-7
	PubChem CID	5318650
	ChEMBL ID	CHEMBL110370

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Stilbenes Subclass: No Rank at Level Subclass Direct Parent: Stilbenes	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:	258.27	ALogp:	3.2
HBD:	3	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	69.9	Aromatic Rings:	2
Heavy Atoms:	19	QED Weighted:	0.733

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.978	MDCK Permeability:	0.00001470
Pgp-inhibitor:	0.093	Pgp-substrate:	0.608
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.125
30% Bioavailability (F30%):	0.181

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.033	Plasma Protein Binding (PPB):	98.00%
Volume Distribution (VD):	0.603	Fu:	1.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.971	CYP1A2-substrate:	0.871
CYP2C19-inhibitor:	0.148	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.295	CYP2C9-substrate:	0.938
CYP2D6-inhibitor:	0.443	CYP2D6-substrate:	0.923
CYP3A4-inhibitor:	0.896	CYP3A4-substrate:	0.168

ADMET: Excretion

Clearance (CL):

13.944

Half-life (T1/2):

0.931

ADMET: Toxicity

hERG Blockers:	0.086	Human Hepatotoxicity (H-HT):	0.306
Drug-inuced Liver Injury (DILI):	0.047	AMES Toxicity:	0.082
Rat Oral Acute Toxicity:	0.227	Maximum Recommended Daily Dose:	0.718
Skin Sensitization:	0.957	Carcinogencity:	0.218
Eye Corrosion:	0.026	Eye Irritation:	0.947
Respiratory Toxicity:	0.691

*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
ENC003688		0.710			D07MGA		0.373
ENC001097		0.629			D07EXH		0.351
ENC001848		0.563			D0E9CD		0.339
ENC002581		0.521			D04AIT		0.337
ENC001101		0.468			D0V9EN		0.333
ENC002499		0.452			D04XEG		0.326
ENC003636		0.442			D0AZ8C		0.313
ENC000027		0.431			D0E6OC		0.304
ENC000068		0.431			D0K8KX		0.299
ENC005410		0.429			D06GCK		0.284

*Note: the compound similarity was calculated by RDKIT.