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	Citreorosein
	Molecular Formula	C15H10O6
	IUPAC Name*	1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione
	SMILES	C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)CO
	InChI	InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
	InChIKey	YQHZABGPIPECSQ-UHFFFAOYSA-N
	Synonyms	Citreorosein; Omega-hydroxyemodin; 481-73-2; 1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione; .omega.-Hydroxyemodin; 1,3,8-Trihydroxy-6-hydroxymethylanthraquinone; w-Hydroxyemodin; 9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-; CHEBI:81348; 1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone; CHEMBL290932; O2H2Z421AP; NSC624612; NSC-624612; 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE; Anthraquinone, 1,3,8-trihydroxy-6-(hydroxymethyl)-Hydroxyemodin; NSC 624612; omega-Hydroxyemodin; CCRIS 1319; UNII-O2H2Z421AP; HYDROXYEMODIN; HYDROXYEMODIN, .OMEGA.-; SCHEMBL18048123; ACon1_001349; GTPL11005; DTXSID60197420; ZINC5812872; BDBM50020376; AKOS028108661; NCGC00180600-01; C17810; F21513; 3-(4-TERT-BUTYL-PHENOXY)-BENZYL-HYDRAZINE; BRD-K95337480-001-01-4; Q27155287; 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)ANTHRAQUINONE; 1,3,8-Trihydroxy-6-(hydroxymethyl)-9,10-Anthracenedione; ANTHRAQUINONE, 1,3,8-TRIHYDROXY-6-(HYDROXYMETHYL)-
	CAS	481-73-2
	PubChem CID	361512
	ChEMBL ID	CHEMBL290932

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Anthracenes Subclass: Anthraquinones Direct Parent: Hydroxyanthraquinones	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:	286.24	ALogp:	1.5
HBD:	4	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.539

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.581	MDCK Permeability:	0.00000400
Pgp-inhibitor:	0.002	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.872	20% Bioavailability (F20%):	0.93
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	94.74%
Volume Distribution (VD):	0.533	Fu:	7.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.953	CYP1A2-substrate:	0.112
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.048
CYP2C9-inhibitor:	0.456	CYP2C9-substrate:	0.421
CYP2D6-inhibitor:	0.074	CYP2D6-substrate:	0.164
CYP3A4-inhibitor:	0.115	CYP3A4-substrate:	0.022

ADMET: Excretion

Clearance (CL):

7.044

Half-life (T1/2):

0.906

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.073
Drug-inuced Liver Injury (DILI):	0.352	AMES Toxicity:	0.428
Rat Oral Acute Toxicity:	0.014	Maximum Recommended Daily Dose:	0.912
Skin Sensitization:	0.94	Carcinogencity:	0.031
Eye Corrosion:	0.081	Eye Irritation:	0.924
Respiratory Toxicity:	0.728

*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
ENC005602		0.773			D04AIT		0.369
ENC001971		0.773			D0K8KX		0.360
ENC000913		0.773			D07MGA		0.341
ENC001497		0.773			D0AZ8C		0.303
ENC000094		0.762			D0R3JB		0.289
ENC002296		0.632			D0N1FS		0.287
ENC002229		0.627			D07EXH		0.266
ENC005489		0.627			D0U3YB		0.258
ENC001929		0.616			D08FPM		0.254
ENC000335		0.614			D04XEG		0.242

*Note: the compound similarity was calculated by RDKIT.