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	Rhizopycnolide A
	Molecular Formula	C19H20O9
	IUPAC Name*	(1S,3R,3'R,4S)-1,3',7-trihydroxy-3,9-dimethoxy-1-methylspiro[2,3-dihydrobenzo[c]chromene-4,5'-oxolane]-2',6-dione
	SMILES	C[C@@]1(C[C@H]([C@@]2(C[C@H](C(=O)O2)O)C3=C1C4=C(C(=CC(=C4)OC)O)C(=O)O3)OC)O
	InChI	InChI=1S/C19H20O9/c1-18(24)7-12(26-3)19(6-11(21)16(22)28-19)15-14(18)9-4-8(25-2)5-10(20)13(9)17(23)27-15/h4-5,11-12,20-21,24H,6-7H2,1-3H3/t11-,12-,18+,19+/m1/s1
	InChIKey	DXDVGVFRBGQXNB-WPZAJUNFSA-N
	Synonyms	Rhizopycnolide A; CHEMBL3889740; CHEBI:141316; (1S,3R,4S,4'R)-1,4',7-trihydroxy-3,9-dimethoxy-1-methyl-2,3,3',4'-tetrahydro-1H,5'H,6H-spiro[benzo[c]chromene-4,2'-furan]-5',6-dione
	CAS	NA
	PubChem CID	134131607
	ChEMBL ID	CHEMBL3889740

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Isocoumarins and derivati Subclass: No Rank at Level Subclass Direct Parent: Isocoumarins and derivati	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:	392.4	ALogp:	0.1
HBD:	3	HBA:	9
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	132.0	Aromatic Rings:	4
Heavy Atoms:	28	QED Weighted:	0.64

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.862	MDCK Permeability:	0.00000922
Pgp-inhibitor:	0.043	Pgp-substrate:	0.998
Human Intestinal Absorption (HIA):	0.222	20% Bioavailability (F20%):	0.445
30% Bioavailability (F30%):	0.855

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.169	Plasma Protein Binding (PPB):	63.64%
Volume Distribution (VD):	1.291	Fu:	28.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0.026	CYP1A2-substrate:	0.976
CYP2C19-inhibitor:	0.013	CYP2C19-substrate:	0.697
CYP2C9-inhibitor:	0.022	CYP2C9-substrate:	0.132
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.242
CYP3A4-inhibitor:	0.052	CYP3A4-substrate:	0.148

ADMET: Excretion

Clearance (CL):

6.064

Half-life (T1/2):

0.719

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.69
Drug-inuced Liver Injury (DILI):	0.926	AMES Toxicity:	0.345
Rat Oral Acute Toxicity:	0.892	Maximum Recommended Daily Dose:	0.829
Skin Sensitization:	0.606	Carcinogencity:	0.236
Eye Corrosion:	0.004	Eye Irritation:	0.042
Respiratory Toxicity:	0.932

*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
ENC003469		1.000			D0G4KG		0.252
ENC005093		0.605			D06GCK		0.250
ENC005094		0.552			D0C1SF		0.248
ENC002938		0.529			D0D4HN		0.238
ENC003829		0.505			D01XWG		0.234
ENC003115		0.500			D07MGA		0.234
ENC002502		0.489			D0H0SJ		0.234
ENC003470		0.489			D0R6RC		0.227
ENC003468		0.473			D0Q0PR		0.226
ENC002959		0.455			D0C9XJ		0.221

*Note: the compound similarity was calculated by RDKIT.