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	Ilicicolin H
	Molecular Formula	C27H31NO4
	IUPAC Name*	3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
	SMILES	C/C=C/[C@@H]1[C@H]2C[C@H](CC[C@@H]2C(=C[C@H]1C(=O)C3=C(C(=CNC3=O)C4=CC=C(C=C4)O)O)C)C
	InChI	InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22+/m0/s1
	InChIKey	BYVVOONSAAQMKI-RFKCMYLBSA-N
	Synonyms	Ilicicolin H; Illicicolin H; Ilicicolin-H; 12689-26-8; XG38FSS45W; CHEBI:77772; 2(1H)-Pyridinone, 4-hydroxy-5-(4-hydroxyphenyl)-3-(((1R,2S,4aS,7S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-4,7-dimethyl-1-(1E)-1-propen-1-yl-2-naphthalenyl)carbonyl)-; 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one; 4-Hydroxy-5-(4-hydroxyphenyl)-3-(((1R,2S,4aS,7S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-4,7-dimethyl-1-(1E)-1-propen-1-yl-2-naphthalenyl)carbonyl)-2(1H)-pyridinone; UNII-XG38FSS45W; CHEMBL2179949; ACon1_001993; ZINC14515798; BRD-K66794435-001-01-7; BRD-K66794435-001-02-5; Q27147370; 3-({(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}carbonyl)-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one; 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-2-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-4-one
	CAS	12689-26-8
	PubChem CID	54704283
	ChEMBL ID	CHEMBL2179949

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyridines and derivatives Subclass: Phenylpyridines Direct Parent: Phenylpyridines	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:	433.5	ALogp:	5.0
HBD:	3	HBA:	4
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	86.6	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.876	MDCK Permeability:	0.00000780
Pgp-inhibitor:	0.002	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.134	20% Bioavailability (F20%):	0.312
30% Bioavailability (F30%):	0.11

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.022	Plasma Protein Binding (PPB):	99.75%
Volume Distribution (VD):	0.309	Fu:	1.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.901	CYP1A2-substrate:	0.273
CYP2C19-inhibitor:	0.919	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.922	CYP2C9-substrate:	0.973
CYP2D6-inhibitor:	0.846	CYP2D6-substrate:	0.296
CYP3A4-inhibitor:	0.907	CYP3A4-substrate:	0.154

ADMET: Excretion

Clearance (CL):

2.435

Half-life (T1/2):

0.174

ADMET: Toxicity

hERG Blockers:	0.477	Human Hepatotoxicity (H-HT):	0.545
Drug-inuced Liver Injury (DILI):	0.894	AMES Toxicity:	0.124
Rat Oral Acute Toxicity:	0.77	Maximum Recommended Daily Dose:	0.949
Skin Sensitization:	0.909	Carcinogencity:	0.302
Eye Corrosion:	0.003	Eye Irritation:	0.016
Respiratory Toxicity:	0.961

*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
ENC005193		0.390			D0VA0I		0.280
ENC004959		0.364			D0R6BI		0.254
ENC003476		0.326			D0YX4S		0.254
ENC003004		0.326			D09ZQN		0.239
ENC004958		0.316			D01XDL		0.238
ENC003021		0.312			D0X9ZC		0.236
ENC005182		0.295			D0Y7PG		0.233
ENC005181		0.295			D01XWG		0.231
ENC004543		0.293			D01XBA		0.229
ENC005323		0.292			D0V4WD		0.228

*Note: the compound similarity was calculated by RDKIT.