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	trichodermamide C
	Molecular Formula	C21H22N2O9
	IUPAC Name*	(4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide
	SMILES	CN(C1=CC2=C(C(=C(C=C2)OC)OC)OC1=O)C(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O
	InChI	InChI=1S/C21H22N2O9/c1-23(12-8-10-4-6-14(29-2)17(30-3)16(10)31-20(12)27)19(26)11-9-21(28)15(25)7-5-13(24)18(21)32-22-11/h4-8,13,15,18,24-25,28H,9H2,1-3H3/t13-,15-,18+,21+/m1/s1
	InChIKey	PCMUPOUDXMFDRE-NYGSYELISA-N
	Synonyms	trichodermamide C; CHEMBL262328; DTXSID50894032; Q63398568; (4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide
	CAS	NA
	PubChem CID	25067253
	ChEMBL ID	CHEMBL262328

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Coumarins and derivatives Subclass: No Rank at Level Subclass Direct Parent: Coumarins and derivatives	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:	446.4	ALogp:	-0.4
HBD:	3	HBA:	10
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	147.0	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.446

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.284	MDCK Permeability:	0.00003710
Pgp-inhibitor:	0.073	Pgp-substrate:	0.269
Human Intestinal Absorption (HIA):	0.905	20% Bioavailability (F20%):	0.894
30% Bioavailability (F30%):	0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.605	Plasma Protein Binding (PPB):	56.80%
Volume Distribution (VD):	1.27	Fu:	28.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.043	CYP1A2-substrate:	0.951
CYP2C19-inhibitor:	0.027	CYP2C19-substrate:	0.392
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.445
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.485
CYP3A4-inhibitor:	0.072	CYP3A4-substrate:	0.162

ADMET: Excretion

Clearance (CL):

1.719

Half-life (T1/2):

0.252

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.607
Drug-inuced Liver Injury (DILI):	0.977	AMES Toxicity:	0.11
Rat Oral Acute Toxicity:	0.162	Maximum Recommended Daily Dose:	0.036
Skin Sensitization:	0.071	Carcinogencity:	0.116
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.098

*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
ENC002091		0.776			D08SKH		0.288
ENC004309		0.611			D06GCK		0.287
ENC002347		0.522			D0L1JW		0.273
ENC003738		0.417			D03DIG		0.269
ENC003545		0.411			D0W8WB		0.268
ENC003540		0.402			D09DHY		0.263
ENC003539		0.398			D0G4KG		0.259
ENC003659		0.398			D0Q0PR		0.255
ENC004276		0.381			D0D4HN		0.254
ENC004283		0.378			D04TDQ		0.254

*Note: the compound similarity was calculated by RDKIT.