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	Aversin
	Molecular Formula	C20H16O7
	IUPAC Name*	(4S,8R)-18-hydroxy-2,16-dimethoxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
	SMILES	COC1=CC2=C(C(=C1)O)C(=O)C3=C(C4=C(C=C3C2=O)O[C@@H]5[C@H]4CCO5)OC
	InChI	InChI=1S/C20H16O7/c1-24-8-5-10-14(12(21)6-8)18(23)16-11(17(10)22)7-13-15(19(16)25-2)9-3-4-26-20(9)27-13/h5-7,9,20-21H,3-4H2,1-2H3/t9-,20+/m0/s1
	InChIKey	RJMVOYLRGJZYAO-GWNMQOMSSA-N
	Synonyms	Aversin; (-)-Aversin; 34080-91-6; OCJ5M677TN; Anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-6-hydroxy-4,8-dimethoxy-, (3aS-cis)-; UNII-OCJ5M677TN; (3aS-cis)-2,3,3a,12a-Tetrahydro-6-hydroxy-4,8-dimethoxyanthra(2,3-b)furo(3,2-d)furan-5,10-dione; 2,3,3a,12a-Tetrahydro-6-hydroxy-4,8-dimethoxyanthra(2,3-b)furo(3,2-d)furan-5,10-dione (3aS-cis)-; (4S,8R)-18-hydroxy-2,16-dimethoxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione; ANTHRA(2,3-B)FURO(3,2-D)FURAN-5,10-DIONE, 2,3,3A,12A-TETRAHYDRO-6-HYDROXY-4,8-DIMETHOXY-, (3AS,12AR)-
	CAS	34080-91-6
	PubChem CID	22296216
	ChEMBL ID	NA

*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:	368.3	ALogp:	3.0
HBD:	1	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	91.3	Aromatic Rings:	5
Heavy Atoms:	27	QED Weighted:	0.743

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.117	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.767	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.05	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	88.50%
Volume Distribution (VD):	0.548	Fu:	23.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.912	CYP1A2-substrate:	0.907
CYP2C19-inhibitor:	0.305	CYP2C19-substrate:	0.106
CYP2C9-inhibitor:	0.663	CYP2C9-substrate:	0.897
CYP2D6-inhibitor:	0.114	CYP2D6-substrate:	0.825
CYP3A4-inhibitor:	0.116	CYP3A4-substrate:	0.093

ADMET: Excretion

Clearance (CL):

8.086

Half-life (T1/2):

0.423

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.253
Drug-inuced Liver Injury (DILI):	0.96	AMES Toxicity:	0.514
Rat Oral Acute Toxicity:	0.297	Maximum Recommended Daily Dose:	0.77
Skin Sensitization:	0.872	Carcinogencity:	0.306
Eye Corrosion:	0.003	Eye Irritation:	0.798
Respiratory Toxicity:	0.349

*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
ENC000843		0.659			D0L1JW		0.289
ENC003823		0.587			D04TDQ		0.288
ENC005076		0.557			D06GCK		0.283
ENC004539		0.556			D07MGA		0.280
ENC002439		0.529			D0D4HN		0.278
ENC002273		0.524			D0N1FS		0.274
ENC000966		0.517			D0W8WB		0.274
ENC005490		0.516			D01XWG		0.270
ENC000362		0.511			D02LZB		0.269
ENC003228		0.505			D09DHY		0.268

*Note: the compound similarity was calculated by RDKIT.