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	Physcion
	Molecular Formula	C16H12O5
	IUPAC Name*	1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
	SMILES	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
	InChI	InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
	InChIKey	FFWOKTFYGVYKIR-UHFFFAOYSA-N
	Synonyms	Physcion; 521-61-9; Physcione; Parietin; Rheochrysidin; Emodin 3-methyl ether; 1,8-Dihydroxy-3-methoxy-6-methylanthraquinone; 1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione; Emodin monomethyl ether; Emodin-3-methyl ether; NSC 251670; 1,8-Dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione; Parienin; 1,8-Dihydroxy-3-methyl-6-methoxyanthraquinone; Parietin;Rheochrysidin; Rheochrysidin (Physcione); NSC251670; 1,8-Dihydroxy-3-methyl-6-methoxy-9,10-anthraquinone; CHEMBL42624; ANTHRAQUINONE, 1,8-DIHYDROXY-3-METHOXY-6-METHYL-; H6PT94IV61; NSC-251670; 1,8-dihydroxy-3-methoxy-6-methyl-anthracene-9,10-dione; 9,10-Anthracenedione, 1,8-dihydroxy-3-methoxy-6-methyl-; Methoxyemodin; CCRIS 4399; EINECS 208-315-7; BRN 1915778; fischione; UNII-H6PT94IV61; Physcion,(S); Physcion-[d3]; MFCD00017374; PHYSCIONE-; Spectrum_001782; 9,10-dione; SpecPlus_000471; 6-O-METHYLEMODIN; Rheochrysidin_120098; Spectrum2_000503; Spectrum3_001829; Spectrum4_000909; Spectrum5_001742; Rheochrysidin - Physcione; 1,8-Dihydroxy-3-methoxy-6-methyl-anthraquinone; BSPBio_003477; KBioGR_001378; KBioSS_002265; Physcion, analytical standard; DivK1c_006567; SCHEMBL486155; SPECTRUM1504070; SPBio_000425; MEGxm0_000018; CHEBI:38167; KBio1_001511; KBio2_002264; KBio2_004832; KBio2_007400; KBio3_002981; DTXSID20200101; HMS3656I15; HMS3874M13; Physcion, >=98.0% (TLC); EX-A6797; HY-N0108; ZINC3978794; EMODIN 3-METHYL ETHER [MI]; BDBM50005886; CCG-38713; s2395; AKOS015905689; CHRYSOPHANIC ACID, 6-METHOXY-; AC-7979; KS-5385; SDCCGMLS-0066772.P001; NCGC00096075-01; NCGC00096075-02; NCGC00096075-03; 9, 1,8-dihydroxy-3-methoxy-6-methyl-; AS-15488; NCI60_002011; CS-0007795; FT-0657510; SW219324-1; 1,8-dihydroxy-3-methoxy-6-methylanthracene-; 1,8-dihydroxy-6-methoxy-3-methylanthraquinone; Anthraquinone,8-dihydroxy-3-methoxy-6-methyl-; C17045; 521P619; A828949; SR-05000002537; Q-100587; Q1668551; SR-05000002537-1; 8,9-dihydroxy-3-methyl-6-methoxy-1,10-anthraquinone; 8,9-dihydroxy-6-methyl-3-methoxy-1,10-anthraquinone; BRD-K67772619-001-03-6; 1,8-Dihydroxy-3-methoxy-6-methylanthra-9,10-quinone #; 7-methoxy-2-methyl-4,5-dihydroxyanthracene-9,10-dione; 1,8-Dihydroxy-3-methoxy-6-methylanthraquinone, Emodin-3-methyl ether
	CAS	521-61-9
	PubChem CID	10639
	ChEMBL ID	CHEMBL42624

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Anthracenes Subclass: Anthraquinones Direct Parent: Anthraquinones	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:	284.26	ALogp:	3.0
HBD:	2	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.8	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.717

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.078	MDCK Permeability:	0.00001620
Pgp-inhibitor:	0.044	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.021	20% Bioavailability (F20%):	0.027
30% Bioavailability (F30%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.045	Plasma Protein Binding (PPB):	99.49%
Volume Distribution (VD):	0.429	Fu:	1.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.947	CYP1A2-substrate:	0.835
CYP2C19-inhibitor:	0.208	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.597	CYP2C9-substrate:	0.579
CYP2D6-inhibitor:	0.343	CYP2D6-substrate:	0.267
CYP3A4-inhibitor:	0.624	CYP3A4-substrate:	0.15

ADMET: Excretion

Clearance (CL):

7.339

Half-life (T1/2):

0.15

ADMET: Toxicity

hERG Blockers:	0.04	Human Hepatotoxicity (H-HT):	0.058
Drug-inuced Liver Injury (DILI):	0.935	AMES Toxicity:	0.856
Rat Oral Acute Toxicity:	0.207	Maximum Recommended Daily Dose:	0.926
Skin Sensitization:	0.258	Carcinogencity:	0.536
Eye Corrosion:	0.004	Eye Irritation:	0.962
Respiratory Toxicity:	0.123

*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
ENC001497		0.773			D0N1FS		0.327
ENC000094		0.762			D07MGA		0.326
ENC000939		0.754			D06GCK		0.299
ENC002229		0.743			D04AIT		0.278
ENC000930		0.727			D0K8KX		0.272
ENC005227		0.727			D0AZ8C		0.260
ENC002031		0.727			D01XDL		0.250
ENC000966		0.706			D01XWG		0.250
ENC000336		0.681			D09WKB		0.247
ENC005490		0.653			D0Y7PG		0.247

*Note: the compound similarity was calculated by RDKIT.