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	(1'R,4'S,4'aR,5'S,8'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-4,4a,5,6,7,8a-hexahydro-1H-naphthalene]-1',4',5'-triol
	Molecular Formula	C20H20O5
	IUPAC Name*	(1'R,4'S,4'aR,5'S,8'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-4,4a,5,6,7,8a-hexahydro-1H-naphthalene]-1',4',5'-triol
	SMILES	C1CC2([C@@H]3[C@@H](C=C[C@@H]([C@H]3[C@H]1O)O)O)OC4=CC=CC5=C4C(=CC=C5)O2
	InChI	InChI=1S/C20H20O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-8,12-14,18-19,21-23H,9-10H2/t12-,13-,14+,18-,19+/m0/s1
	InChIKey	MTHUNPKHURTKGB-ZXGKTVMQSA-N
	Synonyms	Palmarumycin CR1; J3.511.181F
	CAS	NA
	PubChem CID	132603694
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Naphthalenes Subclass: No Rank at Level Subclass Direct Parent: Naphthalenes	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:	340.4	ALogp:	2.2
HBD:	3	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	79.2	Aromatic Rings:	5
Heavy Atoms:	25	QED Weighted:	0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.05	MDCK Permeability:	0.00001910
Pgp-inhibitor:	0.004	Pgp-substrate:	0.223
Human Intestinal Absorption (HIA):	0.022	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.486

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.953	Plasma Protein Binding (PPB):	94.93%
Volume Distribution (VD):	0.889	Fu:	5.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.293	CYP1A2-substrate:	0.125
CYP2C19-inhibitor:	0.191	CYP2C19-substrate:	0.199
CYP2C9-inhibitor:	0.339	CYP2C9-substrate:	0.925
CYP2D6-inhibitor:	0.088	CYP2D6-substrate:	0.219
CYP3A4-inhibitor:	0.187	CYP3A4-substrate:	0.154

ADMET: Excretion

Clearance (CL):

11.265

Half-life (T1/2):

0.568

ADMET: Toxicity

hERG Blockers:	0.125	Human Hepatotoxicity (H-HT):	0.203
Drug-inuced Liver Injury (DILI):	0.067	AMES Toxicity:	0.061
Rat Oral Acute Toxicity:	0.499	Maximum Recommended Daily Dose:	0.041
Skin Sensitization:	0.239	Carcinogencity:	0.192
Eye Corrosion:	0.003	Eye Irritation:	0.027
Respiratory Toxicity:	0.943

*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
ENC003418		0.629			D0WE3O		0.245
ENC003417		0.582			D06ALD		0.240
ENC003411		0.547			D00JRA		0.238
ENC003416		0.532			D0O6IZ		0.237
ENC003287		0.532			D08CCE		0.234
ENC003288		0.532			D03DIG		0.227
ENC003290		0.527			D0Z1FX		0.224
ENC005581		0.511			D06TJJ		0.220
ENC003642		0.511			D01TNW		0.220
ENC002185		0.500			D0Q3VE		0.219

*Note: the compound similarity was calculated by RDKIT.