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	Dactylariol
	Molecular Formula	C16H16O7
	IUPAC Name*	(2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
	SMILES	C[C@]1([C@@H](CC2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)O
	InChI	InChI=1S/C16H16O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,10,15,17-18,21-22H,5H2,1-2H3/t10-,15-,16-/m1/s1
	InChIKey	VEGRZYSJCNPLRM-UHNFBRDESA-N
	Synonyms	Dactylariol; Altersolanol C; 67022-41-7; 9,10-Anthracenedione, 1,2,3,4-tetrahydro-1,2,3,5-tetrahydroxy-7-methoxy-2-methyl-, (1R-(1alpha,2beta,3beta))-; CHEMBL2011670; DTXSID40217231; (2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
	CAS	67022-41-7
	PubChem CID	171817
	ChEMBL ID	CHEMBL2011670

*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:	320.29	ALogp:	-0.2
HBD:	4	HBA:	7
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	124.0	Aromatic Rings:	3
Heavy Atoms:	23	QED Weighted:	0.589

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.565	MDCK Permeability:	0.00000503
Pgp-inhibitor:	0.006	Pgp-substrate:	0.02
Human Intestinal Absorption (HIA):	0.9	20% Bioavailability (F20%):	0.185
30% Bioavailability (F30%):	0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.027	Plasma Protein Binding (PPB):	95.74%
Volume Distribution (VD):	0.898	Fu:	8.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.599	CYP1A2-substrate:	0.845
CYP2C19-inhibitor:	0.017	CYP2C19-substrate:	0.084
CYP2C9-inhibitor:	0.048	CYP2C9-substrate:	0.503
CYP2D6-inhibitor:	0.057	CYP2D6-substrate:	0.196
CYP3A4-inhibitor:	0.09	CYP3A4-substrate:	0.071

ADMET: Excretion

Clearance (CL):

7.366

Half-life (T1/2):

0.735

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.057
Drug-inuced Liver Injury (DILI):	0.73	AMES Toxicity:	0.649
Rat Oral Acute Toxicity:	0.033	Maximum Recommended Daily Dose:	0.158
Skin Sensitization:	0.88	Carcinogencity:	0.018
Eye Corrosion:	0.003	Eye Irritation:	0.159
Respiratory Toxicity:	0.288

*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
ENC000783		0.699			D07MGA		0.298
ENC004679		0.694			D01XWG		0.262
ENC000941		0.690			D08NQZ		0.261
ENC003587		0.671			D0R9WP		0.261
ENC000880		0.573			D0H1AR		0.261
ENC005363		0.506			D0R6RC		0.256
ENC003228		0.506			D0J2NK		0.256
ENC003511		0.488			D07VLY		0.256
ENC005156		0.481			D0C9XJ		0.256
ENC002709		0.476			D08LTU		0.254

*Note: the compound similarity was calculated by RDKIT.