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	Pestaloficiol L
	Molecular Formula	C33H34O9
	IUPAC Name*	methyl 2-[2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl]-4-methylbenzoyl]-3-hydroxy-5-methoxybenzoate
	SMILES	CC1=CC(=C(C(=C1C2=CC(OC3=C(C=C(C=C23)O)CC=C(C)C)(C)C)O)C(=O)C4=C(C=C(C=C4O)OC)C(=O)OC)O
	InChI	InChI=1S/C33H34O9/c1-16(2)8-9-18-11-19(34)12-21-23(15-33(4,5)42-31(18)21)26-17(3)10-24(35)28(29(26)37)30(38)27-22(32(39)41-7)13-20(40-6)14-25(27)36/h8,10-15,34-37H,9H2,1-7H3
	InChIKey	OKBVEGJXRLVXHT-UHFFFAOYSA-N
	Synonyms	Pestaloficiol L; CHEMBL1078132; methyl 2-[2,6-dihydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl]-4-methyl-benzoyl]-3-hydroxy-5-methoxy-benzoate
	CAS	NA
	PubChem CID	44254253
	ChEMBL ID	CHEMBL1078132

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Neoflavonoids Subclass: Prenylated neoflavonoids Direct Parent: Prenylated neoflavonoids	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:	574.6	ALogp:	6.6
HBD:	4	HBA:	9
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	143.0	Aromatic Rings:	4
Heavy Atoms:	42	QED Weighted:	0.151

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.087	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.948	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.425	20% Bioavailability (F20%):	0.921
30% Bioavailability (F30%):	0.056

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	100.11%
Volume Distribution (VD):	0.294	Fu:	1.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.661	CYP1A2-substrate:	0.86
CYP2C19-inhibitor:	0.911	CYP2C19-substrate:	0.059
CYP2C9-inhibitor:	0.827	CYP2C9-substrate:	0.837
CYP2D6-inhibitor:	0.65	CYP2D6-substrate:	0.375
CYP3A4-inhibitor:	0.486	CYP3A4-substrate:	0.153

ADMET: Excretion

Clearance (CL):

8.841

Half-life (T1/2):

0.042

ADMET: Toxicity

hERG Blockers:	0.116	Human Hepatotoxicity (H-HT):	0.799
Drug-inuced Liver Injury (DILI):	0.96	AMES Toxicity:	0.179
Rat Oral Acute Toxicity:	0.208	Maximum Recommended Daily Dose:	0.946
Skin Sensitization:	0.179	Carcinogencity:	0.049
Eye Corrosion:	0.003	Eye Irritation:	0.027
Respiratory Toxicity:	0.262

*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
ENC002375		0.475			D0Q0PR		0.311
ENC004806		0.440			D0WY9N		0.256
ENC005979		0.429			D0FX2Q		0.255
ENC000936		0.427			D0I3XG		0.245
ENC005427		0.413			D04AIT		0.239
ENC002615		0.410			D0J5TS		0.237
ENC005426		0.409			D0K8KX		0.236
ENC005425		0.406			D07MGA		0.234
ENC002109		0.398			D0AZ8C		0.234
ENC002461		0.398			D04ITO		0.230

*Note: the compound similarity was calculated by RDKIT.