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	Dihydrocitrinone
	Molecular Formula	C13H14O6
	IUPAC Name*	(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
	SMILES	C[C@@H]1[C@H](OC(=O)C2=C(C(=C(C(=C12)C)O)C(=O)O)O)C
	InChI	InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17)/t4-,6-/m1/s1
	InChIKey	VVVMDYGNIVXIIG-INEUFUBQSA-N
	Synonyms	Dihydrocitrinone; 65718-85-6; (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid; 9I8K50016V; 1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R-trans)-; UNII-9I8K50016V; CITRINONE, DIHYDRO-; CHEMBL465858; MEGxm0_000092; ACon0_000322; ACon1_001305; DTXSID10215926; ZINC6069169; NCGC00180648-01; BRD-K21191814-001-01-1; Q27272591; (3R,4S)-3,4-DIHYDRO-6,8-DIHYDROXY-3,4,5-TRIMETHYL-1-OXO-1H-2-BENZOPYRAN-7-CARBOXYLIC ACID; 1H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 3,4-DIHYDRO-6,8-DIHYDROXY-3,4,5-TRIMETHYL-1-OXO-, (3R,4S)-; NCGC00180648-02!(3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
	CAS	65718-85-6
	PubChem CID	163095
	ChEMBL ID	CHEMBL465858

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: m-Phthalate esters	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:	266.25	ALogp:	2.9
HBD:	3	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.0	Aromatic Rings:	2
Heavy Atoms:	19	QED Weighted:	0.674

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.743	MDCK Permeability:	0.00000658
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.026	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.056	Plasma Protein Binding (PPB):	97.84%
Volume Distribution (VD):	0.425	Fu:	2.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.119	CYP1A2-substrate:	0.436
CYP2C19-inhibitor:	0.033	CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.281	CYP2C9-substrate:	0.109
CYP2D6-inhibitor:	0.083	CYP2D6-substrate:	0.102
CYP3A4-inhibitor:	0.062	CYP3A4-substrate:	0.056

ADMET: Excretion

Clearance (CL):

1.16

Half-life (T1/2):

0.745

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.273
Drug-inuced Liver Injury (DILI):	0.97	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.07	Maximum Recommended Daily Dose:	0.022
Skin Sensitization:	0.111	Carcinogencity:	0.085
Eye Corrosion:	0.003	Eye Irritation:	0.409
Respiratory Toxicity:	0.347

*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
ENC004924		0.467			D01XWG		0.236
ENC002391		0.448			D01XDL		0.235
ENC005912		0.446			D0S0LZ		0.231
ENC005911		0.446			D0JL2K		0.224
ENC004367		0.446			D0WY9N		0.223
ENC004991		0.444			D0YH0N		0.221
ENC004363		0.444			D07VLY		0.220
ENC003148		0.439			D0C9XJ		0.220
ENC003702		0.422			D0Q2AT		0.215
ENC004969		0.400			D0R2KJ		0.215

*Note: the compound similarity was calculated by RDKIT.