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	Epsilon-pyrromycinone
	Molecular Formula	C22H20O9
	IUPAC Name*	methyl (1R,2R,4S)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
	SMILES	CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O
	InChI	InChI=1S/C22H20O9/c1-3-22(30)7-12(25)13-8(17(22)21(29)31-2)6-9-14(19(13)27)20(28)16-11(24)5-4-10(23)15(16)18(9)26/h4-6,12,17,23-25,27,30H,3,7H2,1-2H3/t12-,17-,22+/m0/s1
	InChIKey	RWCVSDKDFSVZNF-KRYGIPSASA-N
	Synonyms	Rutilantinone; Epsilon-pyrromycinone; 21288-61-9; Eta-Pyrromycinon; Rutilantinon; Antibiotic MA 144D2; PYRROMYCINONE, EPSILON; 1-hydroxyaklavinone; Galirubine; MA 144D2; epsilon-pyrromy-cinone; NSC 114778; Spectrum_000795; Spectrum2_000452; Spectrum3_001155; Spectrum4_001432; Spectrum5_000284; BSPBio_002709; KBioGR_001904; KBioSS_001275; SPECTRUM201606; SPBio_000524; CHEMBL3039086; KBio2_001275; KBio2_003843; KBio2_006411; KBio3_002209; CHEBI:108590; HMS1923A07; CCG-38694; SDCCGMLS-0066382.P001; NCGC00178516-01; 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)-; 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7,10-pentahydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)-; SR-05000002666; SR-05000002666-1; BRD-K11258719-001-03-2; Q27187513; (1R,2R,4S)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester
	CAS	21288-61-9
	PubChem CID	159908
	ChEMBL ID	CHEMBL3039086

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Naphthacenes Subclass: Tetracenequinones Direct Parent: Tetracenequinones	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:	428.4	ALogp:	2.7
HBD:	5	HBA:	9
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	162.0	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.303

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.691	MDCK Permeability:	0.00000511
Pgp-inhibitor:	0.024	Pgp-substrate:	0.046
Human Intestinal Absorption (HIA):	0.964	20% Bioavailability (F20%):	0.024
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	95.16%
Volume Distribution (VD):	1.071	Fu:	9.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.638	CYP1A2-substrate:	0.878
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.054
CYP2C9-inhibitor:	0.55	CYP2C9-substrate:	0.577
CYP2D6-inhibitor:	0.023	CYP2D6-substrate:	0.164
CYP3A4-inhibitor:	0.106	CYP3A4-substrate:	0.07

ADMET: Excretion

Clearance (CL):

5.467

Half-life (T1/2):

0.334

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.078
Drug-inuced Liver Injury (DILI):	0.952	AMES Toxicity:	0.71
Rat Oral Acute Toxicity:	0.039	Maximum Recommended Daily Dose:	0.107
Skin Sensitization:	0.693	Carcinogencity:	0.042
Eye Corrosion:	0.003	Eye Irritation:	0.767
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
ENC005576		0.763			D01UBX		0.399
ENC003228		0.458			D0C9XJ		0.390
ENC000336		0.420			D07VLY		0.390
ENC000335		0.404			D01XWG		0.378
ENC005279		0.402			D01XDL		0.351
ENC002067		0.394			D0T5XN		0.338
ENC002125		0.392			D0R9WP		0.336
ENC004746		0.389			D07JHH		0.331
ENC000935		0.385			D0H1AR		0.325
ENC002767		0.381			D0T8EH		0.325

*Note: the compound similarity was calculated by RDKIT.