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	Catenarin
	Molecular Formula	C15H10O6
	IUPAC Name*	1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione
	SMILES	CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O
	InChI	InChI=1S/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3
	InChIKey	VWDXGKUTGQJJHJ-UHFFFAOYSA-N
	Synonyms	CATENARIN; 476-46-0; Caterarin; Katenarin; 4-Hydroxyemodin; 1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione; 1,4,6,8-TETRAHYDROXY-3-METHYLANTHRAQUINONE; 1,4,5,7-Tetrahydroxy-2-methylanthraquinone; Anthraquinone, 1,4,5,7-tetrahydroxy-2-methyl-; EHN5P96V6S; 9,10-Anthracenedione, 1,4,5,7-tetrahydroxy-2-methyl-; 9,10-ANTHRACENEDIONE, 2-METHYL-1,4,5,7-TETRAHYDROXY-; NSC-344022; CCRIS 5308; NSC 344022; BRN 2061086; UNII-EHN5P96V6S; 4-08-00-03687 (Beilstein Handbook Reference); CHEMBL29860; SCHEMBL9175437; DTXSID50197212; ZINC5461939; NSC344022; 9, 1,4,5,7-tetrahydroxy-2-methyl-; DB-051464; Anthraquinone,4,5,7-tetrahydroxy-2-methyl-; FT-0632184; TETRAHYDROXY-2-METHYLANTHRAQUINONE, 1,4,5,7-; 1,4,5,7-tetrahydroxy-2-methyl-anthracene-9,10-dione; 1,4,5,7-Tetrahydroxy-2-methylanthra-9,10-quinone #; 1,4,5,7-TETRAHYDROXY-2-METHYL-9,10-ANTHRACENEDIONE; 1,4,5,7-tetrahydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione
	CAS	476-46-0
	PubChem CID	10150
	ChEMBL ID	CHEMBL29860

*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:	2.9
HBD:	4	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.471

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.244	MDCK Permeability:	0.00000906
Pgp-inhibitor:	0.012	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.174	20% Bioavailability (F20%):	0.476
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005	Plasma Protein Binding (PPB):	98.66%
Volume Distribution (VD):	0.37	Fu:	4.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.965	CYP1A2-substrate:	0.155
CYP2C19-inhibitor:	0.087	CYP2C19-substrate:	0.055
CYP2C9-inhibitor:	0.643	CYP2C9-substrate:	0.481
CYP2D6-inhibitor:	0.391	CYP2D6-substrate:	0.17
CYP3A4-inhibitor:	0.333	CYP3A4-substrate:	0.078

ADMET: Excretion

Clearance (CL):

8.585

Half-life (T1/2):

0.853

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.483
Drug-inuced Liver Injury (DILI):	0.915	AMES Toxicity:	0.775
Rat Oral Acute Toxicity:	0.216	Maximum Recommended Daily Dose:	0.942
Skin Sensitization:	0.94	Carcinogencity:	0.499
Eye Corrosion:	0.013	Eye Irritation:	0.941
Respiratory Toxicity:	0.158

*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
ENC000336		0.769			D0K8KX		0.381
ENC000094		0.667			D04AIT		0.357
ENC000935		0.648			D07MGA		0.345
ENC002296		0.642			D0AZ8C		0.283
ENC001929		0.625			D01XWG		0.282
ENC001058		0.614			D0R3JB		0.281
ENC002067		0.582			D0C9XJ		0.276
ENC005279		0.577			D07VLY		0.276
ENC000966		0.575			D07EXH		0.270
ENC000571		0.554			D0N1FS		0.265

*Note: the compound similarity was calculated by RDKIT.