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	14-Methoxytajixanthone
	Molecular Formula	C26H28O7
	IUPAC Name*	(1R,2S)-8-[(S)-[(2S)-3,3-dimethyloxiran-2-yl]-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
	SMILES	CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)[C@@H]([C@H]5C(O5)(C)C)OC)O
	InChI	InChI=1S/C26H28O7/c1-11(2)14-10-31-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)32-16)24(30-6)25-26(4,5)33-25/h7-9,14,20,24-25,27-28H,1,10H2,2-6H3/t14-,20-,24+,25+/m1/s1
	InChIKey	GHOFXWXPHPERFR-HYWGBUEBSA-N
	Synonyms	14-methoxytajixanthone; CHEMBL515370; BDBM50266274; (1R,2S)-8-[(S)-[(2S)-3,3-dimethyloxiran-2-yl]-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
	CAS	NA
	PubChem CID	25211345
	ChEMBL ID	CHEMBL515370

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Pyranoxanthones	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:	452.5	ALogp:	3.9
HBD:	2	HBA:	7
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	97.8	Aromatic Rings:	5
Heavy Atoms:	33	QED Weighted:	0.328

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.843	MDCK Permeability:	0.00001290
Pgp-inhibitor:	0.923	Pgp-substrate:	0.594
Human Intestinal Absorption (HIA):	0.102	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	85.02%
Volume Distribution (VD):	0.993	Fu:	10.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.101	CYP1A2-substrate:	0.957
CYP2C19-inhibitor:	0.048	CYP2C19-substrate:	0.565
CYP2C9-inhibitor:	0.49	CYP2C9-substrate:	0.366
CYP2D6-inhibitor:	0.105	CYP2D6-substrate:	0.26
CYP3A4-inhibitor:	0.2	CYP3A4-substrate:	0.302

ADMET: Excretion

Clearance (CL):

2.041

Half-life (T1/2):

0.044

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.711
Drug-inuced Liver Injury (DILI):	0.951	AMES Toxicity:	0.684
Rat Oral Acute Toxicity:	0.663	Maximum Recommended Daily Dose:	0.679
Skin Sensitization:	0.491	Carcinogencity:	0.86
Eye Corrosion:	0.003	Eye Irritation:	0.199
Respiratory Toxicity:	0.411

*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
ENC002697		0.664			D0Q0PR		0.284
ENC002341		0.644			D0F7CS		0.276
ENC002623		0.632			D06GCK		0.254
ENC002651		0.630			D0K8KX		0.242
ENC004314		0.581			D04TDQ		0.234
ENC002916		0.555			D0O6KE		0.231
ENC006093		0.555			D0H0SJ		0.231
ENC004145		0.547			D0R9WP		0.227
ENC005491		0.496			D0FX2Q		0.227
ENC004538		0.440			D0O1UZ		0.226

*Note: the compound similarity was calculated by RDKIT.