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	Purpurquinone A
	Molecular Formula	C21H20O9
	IUPAC Name*	[(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
	SMILES	C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2([C@H](O1)O)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
	InChI	InChI=1S/C21H20O9/c1-4-5-13-7-11-8-15(24)20(3,18(26)21(11,28)19(27)29-13)30-17(25)16-10(2)6-12(22)9-14(16)23/h4-9,19,22-23,27-28H,1-3H3/b5-4+/t19-,20+,21+/m0/s1
	InChIKey	AWAFQUDYYMTSLY-QWOQCBQGSA-N
	Synonyms	Purpurquinone A; CHEBI:69469; CHEMBL1823108; DTXSID401316955; Q27137807; (1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate; 1333907-59-7
	CAS	1333907-59-7
	PubChem CID	54672171
	ChEMBL ID	CHEMBL1823108

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azaphilones Subclass: No Rank at Level Subclass Direct Parent: Azaphilones	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:	416.4	ALogp:	1.8
HBD:	4	HBA:	9
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	151.0	Aromatic Rings:	3
Heavy Atoms:	30	QED Weighted:	0.423

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.331	MDCK Permeability:	0.00001860
Pgp-inhibitor:	0.003	Pgp-substrate:	0.992
Human Intestinal Absorption (HIA):	0.082	20% Bioavailability (F20%):	0.942
30% Bioavailability (F30%):	0.916

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.552	Plasma Protein Binding (PPB):	91.63%
Volume Distribution (VD):	0.825	Fu:	7.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.722	CYP1A2-substrate:	0.827
CYP2C19-inhibitor:	0.174	CYP2C19-substrate:	0.361
CYP2C9-inhibitor:	0.271	CYP2C9-substrate:	0.301
CYP2D6-inhibitor:	0.54	CYP2D6-substrate:	0.091
CYP3A4-inhibitor:	0.765	CYP3A4-substrate:	0.785

ADMET: Excretion

Clearance (CL):

1.837

Half-life (T1/2):

0.622

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.908
Drug-inuced Liver Injury (DILI):	0.953	AMES Toxicity:	0.914
Rat Oral Acute Toxicity:	0.775	Maximum Recommended Daily Dose:	0.956
Skin Sensitization:	0.927	Carcinogencity:	0.792
Eye Corrosion:	0.004	Eye Irritation:	0.352
Respiratory Toxicity:	0.845

*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
ENC002606		0.560			D07MGA		0.270
ENC003615		0.515			D0J2NK		0.267
ENC002726		0.515			D08NQZ		0.262
ENC003640		0.477			D0S0LZ		0.252
ENC003304		0.477			D0R6RC		0.248
ENC002131		0.472			D04AIT		0.243
ENC003837		0.450			D0H1AR		0.242
ENC002211		0.445			D0K8KX		0.239
ENC002132		0.427			D02GAC		0.237
ENC005503		0.418			D0R9WP		0.233

*Note: the compound similarity was calculated by RDKIT.