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	Chrysophanol
	Molecular Formula	C15H10O4
	IUPAC Name*	1,8-dihydroxy-3-methylanthracene-9,10-dione
	SMILES	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
	InChI	InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3
	InChIKey	LQGUBLBATBMXHT-UHFFFAOYSA-N
	Synonyms	Chrysophanol; 481-74-3; CHRYSOPHANIC ACID; 1,8-Dihydroxy-3-methylanthraquinone; 3-Methylchrysazin; Turkey rhubarb; 1,8-dihydroxy-3-methylanthracene-9,10-dione; C.I. Natural Yellow 23; NSC 37132; 1,8-Dihydroxy-3-methyl-9,10-anthracenedione; NSC 646567; Crysophanic acid; 4,5-Dihydroxy-2-methylanthraquinone; Crysophanol; 2-Methyl-4,5-dihydroxyanthraquinone; 3-Methyl-1,8-dihydroxyanthraquinone; C.I. 75400; 1,8-Dihydroxy-3-Methyl-Anthraquinone; CHEBI:3687; NSC-37132; NSC-646567; N1ST8V8RR2; Anthraquinone, 1,8-dihydroxy-3-methyl-; Chrysophanic acid (1,8-dihydroxy-3-methylanthraquinone); 1,8-dihydroxy-3-methyl-9,10-anthraquinone; 1,8-Dihydroxy-3-methylanthra-9,10-quinone; 9,10-Anthracenedione, 1,8-dihydroxy-3-methyl-; NSC646567; CCRIS 3525; EINECS 207-572-2; UNII-N1ST8V8RR2; Archinin; Rumicin; Chrysophansaeure; MFCD00001208; Spectrum_000792; Chrysophanic Acid,(S); SpecPlus_000321; Spectrum2_000043; Spectrum3_001183; Spectrum4_001477; Spectrum5_000153; DSSTox_CID_4832; 1,8-dihydroxy-3-methyl-anthracene-9,10-dione; DSSTox_RID_77547; DSSTox_GSID_24832; BSPBio_002825; KBioGR_002053; KBioSS_001272; SPECTRUM300545; MLS000574888; CHEMBL41092; DivK1c_006417; SCHEMBL308131; SPBio_000165; CHRYSOPHANIC ACID [MI]; 9, 1,8-dihydroxy-3-methyl-; Chrysophanic acid (Chrysophanol); Chrysophanic acid - Chrysophanol; DTXSID6024832; Chrysophanol, analytical standard; HSDB 8483; KBio1_001361; KBio2_001272; KBio2_003840; KBio2_006408; KBio3_002325; HMS3656G17; CHRYSOPHANIC ACID [WHO-DD]; BCP23439; EX-A6777; NSC37132; ZINC3861630; Tox21_202499; Anthraquinone,8-dihydroxy-3-methyl-; BDBM50455992; CCG-38348; LMPK13040006; s2406; STL564344; 3-Methyl-1, 8-dihydroxyanthraquinone; 4, 5-Dihydroxy-2-methylanthraquinone; AKOS015905000; AC-7980; BCP9000004; DS-9706; SDCCGMLS-0066504.P001; NCGC00091823-01; NCGC00091823-02; NCGC00091823-03; NCGC00091823-04; NCGC00091823-05; NCGC00260048-01; CAS-481-74-3; HY-13595; SMR000156239; 1,8-Dihydroxy-3-methylanthraquinone, 98%; 8,9-dihydroxy-6-methyl-1,10-anthraquinone; FT-0623813; SW219732-1; 1,8-Dihydroxy-3-methylanthra-9,10-quinone #; EN300-7401332; 481C743; A827496; N-(diaminomethylene)formamide;3-METHYLCHRYSAZIN; SR-01000712223; 1,8-Dihydroxy-3-methyl-9,10-anthracenedione, 9CI; Q-100527; SR-01000712223-2; BRD-K59284035-001-02-0; BRD-K59284035-001-03-8; Q15410875; 9,10-Anthracenedione, 1,8-dihydroxy-3-methyl- (9CI); 1,8-DIHYDROXY-3-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
	CAS	481-74-3
	PubChem CID	10208
	ChEMBL ID	CHEMBL41092

*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:	254.24	ALogp:	3.5
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.6	Aromatic Rings:	3
Heavy Atoms:	19	QED Weighted:	0.646

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.936	MDCK Permeability:	0.00001400
Pgp-inhibitor:	0.034	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.064
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.135	Plasma Protein Binding (PPB):	99.64%
Volume Distribution (VD):	0.457	Fu:	0.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.954	CYP1A2-substrate:	0.411
CYP2C19-inhibitor:	0.279	CYP2C19-substrate:	0.06
CYP2C9-inhibitor:	0.636	CYP2C9-substrate:	0.402
CYP2D6-inhibitor:	0.537	CYP2D6-substrate:	0.228
CYP3A4-inhibitor:	0.599	CYP3A4-substrate:	0.138

ADMET: Excretion

Clearance (CL):

6.205

Half-life (T1/2):

0.137

ADMET: Toxicity

hERG Blockers:	0.027	Human Hepatotoxicity (H-HT):	0.046
Drug-inuced Liver Injury (DILI):	0.942	AMES Toxicity:	0.886
Rat Oral Acute Toxicity:	0.23	Maximum Recommended Daily Dose:	0.807
Skin Sensitization:	0.517	Carcinogencity:	0.908
Eye Corrosion:	0.006	Eye Irritation:	0.98
Respiratory Toxicity:	0.072

*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
ENC000094		0.683			D0N1FS		0.420
ENC004888		0.672			D03GET		0.354
ENC000087		0.672			D07MGA		0.329
ENC000362		0.652			D04AIT		0.310
ENC000939		0.603			D0Y7PG		0.309
ENC002031		0.580			D0K8KX		0.302
ENC002125		0.576			D0H6QU		0.298
ENC005490		0.541			D0H1AR		0.295
ENC005573		0.524			D0H2ZW		0.284
ENC005572		0.524			D0R3JB		0.279

*Note: the compound similarity was calculated by RDKIT.