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	Arthrinone
	Molecular Formula	C13H12O7
	IUPAC Name*	(1R,9R,10S,13R)-4,9,13-trihydroxy-6-methoxy-12,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradeca-3(8),4,6-trien-2-one
	SMILES	COC1=CC2=C(C(=C1)O)C(=O)[C@]34[C@@H](OC[C@@]3([C@@H]2O)O4)O
	InChI	InChI=1S/C13H12O7/c1-18-5-2-6-8(7(14)3-5)10(16)13-11(17)19-4-12(13,20-13)9(6)15/h2-3,9,11,14-15,17H,4H2,1H3/t9-,11-,12+,13+/m1/s1
	InChIKey	OACKXIAQYYDGIK-XEZLXBQYSA-N
	Synonyms	Arthrinone; CHEMBL2036280; DTXSID701119429; 162112-39-2; 1H,3H-3a,9a-Epoxynaphtho[2,3-c]furan-4(9H)-one, 3,5,9-trihydroxy-7-methoxy-, (3R,3aR,9R,9aS)-; 3beta,5,9beta-Trihydroxy-7-methoxy-3aalpha,9aalpha-epoxy-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-4-one
	CAS	162112-39-2
	PubChem CID	10446362
	ChEMBL ID	CHEMBL2036280

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthofurans Subclass: No Rank at Level Subclass Direct Parent: Naphthofurans	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:	280.23	ALogp:	-0.7
HBD:	3	HBA:	7
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	109.0	Aromatic Rings:	4
Heavy Atoms:	20	QED Weighted:	0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.827	MDCK Permeability:	0.00001250
Pgp-inhibitor:	0.001	Pgp-substrate:	0.974
Human Intestinal Absorption (HIA):	0.624	20% Bioavailability (F20%):	0.696
30% Bioavailability (F30%):	0.647

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.734	Plasma Protein Binding (PPB):	56.45%
Volume Distribution (VD):	1.447	Fu:	40.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.855
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.846
CYP2C9-inhibitor:	0.018	CYP2C9-substrate:	0.091
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.283
CYP3A4-inhibitor:	0.023	CYP3A4-substrate:	0.265

ADMET: Excretion

Clearance (CL):

4.389

Half-life (T1/2):

0.56

ADMET: Toxicity

hERG Blockers:	0.072	Human Hepatotoxicity (H-HT):	0.933
Drug-inuced Liver Injury (DILI):	0.943	AMES Toxicity:	0.947
Rat Oral Acute Toxicity:	0.537	Maximum Recommended Daily Dose:	0.96
Skin Sensitization:	0.382	Carcinogencity:	0.368
Eye Corrosion:	0.003	Eye Irritation:	0.062
Respiratory Toxicity:	0.748

*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
ENC005493		0.594			D07MGA		0.275
ENC006080		0.535			D0Q3VE		0.219
ENC006081		0.535			D0I9HF		0.218
ENC006047		0.508			D0AZ8C		0.214
ENC006046		0.464			D02NSF		0.206
ENC002669		0.463			D0C1SF		0.200
ENC006043		0.459			D03SKD		0.200
ENC002159		0.455			D04UTT		0.198
ENC002695		0.455			D0E9CD		0.197
ENC002607		0.455			D0D4HN		0.197

*Note: the compound similarity was calculated by RDKIT.