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	Averufin
	Molecular Formula	C20H16O7
	IUPAC Name*	(1S,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
	SMILES	C[C@]12CCC[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O
	InChI	InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1
	InChIKey	RYFFZJHGQCKWMV-YUNKPMOVSA-N
	Synonyms	Averufin; 14016-29-6; Averufine; MLS000563186; 7R1N64C5MZ; SMR000470849; (1S,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione; CHEBI:71537; 2'-DEOXYNIDURUFIN; UNII-7R1N64C5MZ; cid_638296; CHEMBL1706207; BDBM88955; DTXSID10891789; HMS2268O21; 2,6-Epoxy-2H-anthra(2,3-b)oxocin-8,13-dione, 3,4,5,6-tetrahydro-2-methyl-7,9,11-trihydroxy-; 2-Methyl-7,9,11-trihydroxy-3,4,5,6-tetrahydro-2,6-epoxy-2H-anthra(2,3-b)oxocin-8,13-dione; BRN 1299991; NCGC00247578-01; Q27139693; (2S)-3,4,5,6-Tetrahydro-7,9,11-trihydroxy-2-methyl-2,6-epoxy-2H-anthra(2,3-b)oxocin-8,13-dione; 2,6-Epoxy-2H-anthra(2,3-b)oxocin-8,13-dione, 3,4,5,6-tetrahydro-7,9,11-trihydroxy-2-methyl-, (2S)-; 2,6-EPOXY-2H-ANTHRA(2,3-B)OXOCIN-8,13-DIONE, 3,4,5,6-TETRAHYDRO-7,9,11-TRIHYDROXY-2-METHYL-, (2S,6S)-
	CAS	14016-29-6
	PubChem CID	638296
	ChEMBL ID	CHEMBL1706207

*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:	368.3	ALogp:	3.0
HBD:	3	HBA:	7
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	5
Heavy Atoms:	27	QED Weighted:	0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.23	MDCK Permeability:	0.00001630
Pgp-inhibitor:	0.009	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.547

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005	Plasma Protein Binding (PPB):	96.10%
Volume Distribution (VD):	0.559	Fu:	11.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.899	CYP1A2-substrate:	0.282
CYP2C19-inhibitor:	0.039	CYP2C19-substrate:	0.055
CYP2C9-inhibitor:	0.468	CYP2C9-substrate:	0.598
CYP2D6-inhibitor:	0.44	CYP2D6-substrate:	0.21
CYP3A4-inhibitor:	0.131	CYP3A4-substrate:	0.088

ADMET: Excretion

Clearance (CL):

9.075

Half-life (T1/2):

0.756

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.316
Drug-inuced Liver Injury (DILI):	0.864	AMES Toxicity:	0.688
Rat Oral Acute Toxicity:	0.03	Maximum Recommended Daily Dose:	0.847
Skin Sensitization:	0.922	Carcinogencity:	0.613
Eye Corrosion:	0.003	Eye Irritation:	0.558
Respiratory Toxicity:	0.719

*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
ENC004539		0.821			D07MGA		0.333
ENC003182		0.765			D0K8KX		0.286
ENC002273		0.696			D01XDL		0.281
ENC004746		0.656			D01XWG		0.281
ENC000864		0.637			D0C9XJ		0.275
ENC000843		0.629			D07VLY		0.275
ENC002439		0.549			D04AIT		0.267
ENC003823		0.543			D0T8EH		0.266
ENC000935		0.528			D0AZ8C		0.263
ENC000094		0.518			D01UBX		0.258

*Note: the compound similarity was calculated by RDKIT.