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	Orlandin
	Molecular Formula	C22H18O8
	IUPAC Name*	7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methylchromen-2-one
	SMILES	CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)O)O
	InChI	InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3
	InChIKey	SSGXAFNGBRRLQM-UHFFFAOYSA-N
	Synonyms	Orlandin; P-orlandin; 69975-77-5; 7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methylchromen-2-one; 758G96EL8M; (8,8'-Bi-2H-1-Benzopyran)-2,2'-dione, 7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-; 7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione; Bis(8,8'-(7-hydroxy-4-methoxy-5-methylcoumarin)); 7,7'-Dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-(8,8'-bi-2H-1-benzopyran)-2,2'-dione; UNII-758G96EL8M; CHEBI:64473; DTXSID20220243; HY-N10194; CS-0372369; Q27133307; 7,7'-DIHYDROXY-4,4'-DIMETHOXY-5,5'-DIMETHYL(8,8'-BI-2H-1-BENZOPYRAN)-2,2'-DIONE
	CAS	69975-77-5
	PubChem CID	5484238
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Coumarins and derivatives Subclass: Hydroxycoumarins Direct Parent: 7-hydroxycoumarins	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:	410.4	ALogp:	2.9
HBD:	2	HBA:	8
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	112.0	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.479

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.953	MDCK Permeability:	0.00001710
Pgp-inhibitor:	0.063	Pgp-substrate:	0.969
Human Intestinal Absorption (HIA):	0.419	20% Bioavailability (F20%):	0.038
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	77.39%
Volume Distribution (VD):	0.622	Fu:	19.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.247	CYP1A2-substrate:	0.985
CYP2C19-inhibitor:	0.144	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.537	CYP2C9-substrate:	0.785
CYP2D6-inhibitor:	0.025	CYP2D6-substrate:	0.482
CYP3A4-inhibitor:	0.138	CYP3A4-substrate:	0.181

ADMET: Excretion

Clearance (CL):

11.4

Half-life (T1/2):

0.422

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.881
Drug-inuced Liver Injury (DILI):	0.983	AMES Toxicity:	0.188
Rat Oral Acute Toxicity:	0.095	Maximum Recommended Daily Dose:	0.839
Skin Sensitization:	0.178	Carcinogencity:	0.033
Eye Corrosion:	0.004	Eye Irritation:	0.601
Respiratory Toxicity:	0.279

*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
ENC002657		0.835			D06GCK		0.360
ENC000618		0.700			D0FA2O		0.316
ENC003879		0.552			D07MGA		0.288
ENC002002		0.424			D0G4KG		0.286
ENC001411		0.423			D0C1SF		0.267
ENC002134		0.420			D0D4HN		0.265
ENC001501		0.404			D0AZ8C		0.259
ENC000912		0.403			D05HSC		0.257
ENC001770		0.400			D0Y7TS		0.256
ENC006013		0.400			D02LZB		0.256

*Note: the compound similarity was calculated by RDKIT.