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	Nonaprenyl-4-hydroxybenzoate
	Molecular Formula	C52H78O3
	IUPAC Name*	4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzoic acid
	SMILES	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C
	InChI	InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+
	InChIKey	YKKKMRBEPIZPBH-XWEAJCOCSA-N
	Synonyms	Nonaprenyl-4-hydroxybenzoate; Pphb-9; 3-Nonaprenyl-4-hydroxybenzoate; 38332-13-7; 4-hydroxy-3-all-trans-nonaprenylbenzoic acid; 4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzoic acid; C03885; AC1O5ZN2; CHEBI:84501; 3-nonaprenyl-4-hydroxybenzoic acid; Q27157805; 4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoic acid; Benzoic acid, 4-hydroxy-3-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-
	CAS	38332-13-7
	PubChem CID	6443777
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Polyprenylphenols Direct Parent: Polyprenylphenols	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:	751.2	ALogp:	17.9
HBD:	2	HBA:	3
Rotatable Bonds:	27	Lipinski's rule of five:	Rejected
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	55	QED Weighted:	0.07

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.244	MDCK Permeability:	0.00000748
Pgp-inhibitor:	0	Pgp-substrate:	0.44
Human Intestinal Absorption (HIA):	0.987	20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.921

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	100.91%
Volume Distribution (VD):	-0.198	Fu:	0.24%

ADMET: Metabolism

CYP1A2-inhibitor:	0.048	CYP1A2-substrate:	0.127
CYP2C19-inhibitor:	0.14	CYP2C19-substrate:	0.037
CYP2C9-inhibitor:	0.091	CYP2C9-substrate:	0.997
CYP2D6-inhibitor:	0.073	CYP2D6-substrate:	0.259
CYP3A4-inhibitor:	0.166	CYP3A4-substrate:	0.031

ADMET: Excretion

Clearance (CL):

1.42

Half-life (T1/2):

0.155

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.851
Drug-inuced Liver Injury (DILI):	0.001	AMES Toxicity:	0
Rat Oral Acute Toxicity:	0	Maximum Recommended Daily Dose:	0.901
Skin Sensitization:	0.992	Carcinogencity:	0.001
Eye Corrosion:	0.003	Eye Irritation:	0.319
Respiratory Toxicity:	0

*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
ENC001427		0.490			D01ZUA		0.658
ENC006119		0.312			D09XWD		0.400
ENC001465		0.310			D05XQE		0.301
ENC001466		0.310			D03VFL		0.299
ENC004068		0.298			D00FSV		0.174
ENC003494		0.286			D0Q0PR		0.173
ENC003714		0.270			D06BLQ		0.173
ENC001464		0.269			D03LGG		0.151
ENC001716		0.268			D0U5CE		0.151
ENC003133		0.262			D0OR6A		0.148

*Note: the compound similarity was calculated by RDKIT.