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	Tryptoquivaline F
	Molecular Formula	C22H18N4O4
	IUPAC Name*	(2S,3'R,3aR,4S)-2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
	SMILES	C[C@H]1C(=O)N2[C@@H](N1)[C@]3(C[C@H](C(=O)O3)N4C=NC5=CC=CC=C5C4=O)C6=CC=CC=C62
	InChI	InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(21(26)24-12)10-17(20(29)30-22)25-11-23-15-8-4-2-6-13(15)19(25)28/h2-9,11-12,17,21,24H,10H2,1H3/t12-,17+,21+,22-/m0/s1
	InChIKey	ZVBIGFFAMBWOSA-RGKJGADRSA-N
	Synonyms	Tryptoquivaline F; Fumitremorgin F; SEZ763TO35; 61897-89-0; Tryptoquivaline J; UNII-SEZ763TO35; 19-EPIFUMITREMORGIN J; CHEMBL557488; 19-EPITRYPTOQUIVALINE J; DTXSID80216400; 66212-51-9; Q27289169; FTF; Spiro(furan-2(5H),9'-(9H)imidazo(1,2-a)indole)- 3',5(2'H)-dione, 1',3,4,9'a-tetrahydro-2'-methyl-4-(4-oxo-3(4H)-quinazolinyl)-, (2'S-(2'R,9'?S*),9'aR))-; SPIRO(FURAN-2(5H),9'-(9H)IMIDAZO(1,2-A)INDOLE)-3',5(2'H)-DIONE, 1',3,4,9'A-TETRAHYDRO-2'-METHYL-4-(4-OXO-3(4H)-QUINAZOLINYL)-, (2S,2'S,4R,9'AR)-; Spiro(furan-2(5H),9'-(9H)imidazo(1,2-a)indole)-3',5(2'H)-dione, 1',3,4,9'a-tetrahydro-2'-methyl-4-(4-oxo-3(4H)-quinazolinyl)-, (2S,2'S,4S,9'aR)-
	CAS	61897-89-0
	PubChem CID	181786
	ChEMBL ID	CHEMBL557488

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Alpha amino acid esters	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:	402.4	ALogp:	1.4
HBD:	1	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	91.3	Aromatic Rings:	6
Heavy Atoms:	30	QED Weighted:	0.626

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.384	MDCK Permeability:	0.00002720
Pgp-inhibitor:	0.601	Pgp-substrate:	0.059
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.835
30% Bioavailability (F30%):	0.946

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.093	Plasma Protein Binding (PPB):	48.85%
Volume Distribution (VD):	0.769	Fu:	61.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.568
CYP2C19-inhibitor:	0.062	CYP2C19-substrate:	0.694
CYP2C9-inhibitor:	0.071	CYP2C9-substrate:	0.288
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.152
CYP3A4-inhibitor:	0.31	CYP3A4-substrate:	0.928

ADMET: Excretion

Clearance (CL):

3.824

Half-life (T1/2):

0.107

ADMET: Toxicity

hERG Blockers:	0.032	Human Hepatotoxicity (H-HT):	0.968
Drug-inuced Liver Injury (DILI):	0.977	AMES Toxicity:	0.022
Rat Oral Acute Toxicity:	0.046	Maximum Recommended Daily Dose:	0.907
Skin Sensitization:	0.401	Carcinogencity:	0.082
Eye Corrosion:	0.003	Eye Irritation:	0.007
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
ENC002868		0.752			D0B1FE		0.304
ENC003203		0.703			D0DV3O		0.303
ENC002357		0.644			D08FTG		0.298
ENC004162		0.602			D0QL3P		0.296
ENC003647		0.600			D0QV5T		0.292
ENC002127		0.543			D0E3OF		0.291
ENC002409		0.534			D07VHR		0.288
ENC001948		0.492			D05MQK		0.288
ENC003601		0.438			D07GXR		0.284
ENC003666		0.398			D0V9WF		0.284

*Note: the compound similarity was calculated by RDKIT.