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	Fumiquinazoline C
	Molecular Formula	C24H21N5O4
	IUPAC Name*	(1S,3S,12S,14R,27S)-12-hydroxy-1,3-dimethyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione
	SMILES	C[C@H]1C(=O)N2[C@@H]3N1[C@]4(C5=NC6=CC=CC=C6C(=O)N5[C@H](C[C@@]3(C7=CC=CC=C72)O)C(=O)N4)C
	InChI	InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/t12-,17+,22+,23-,24-/m0/s1
	InChIKey	YYLAARMDRFESOL-CVAYNVNESA-N
	Synonyms	MEGxm0_000130; CHEMBL2229119; SCHEMBL12931230; ACon0_000208; ACon1_001166; CHEBI:181521; ZINC103216961; NCGC00169614-01; NCGC00169614-02; C22149; (1S,3S,12S,14R,27S)-12-hydroxy-1,3-dimethyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione; NCGC00169614-02_C24H21N5O4_(1S,3S,12S,14R,27S)-12-Hydroxy-1,3-dimethyl-2,5,15,23,25-pentaazaheptacyclo[12.10.2.1~2,5~.0~6,11~.0~12,27~.0~15,24~.0~17,22~]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione (Fumiquinazoline C)
	CAS	NA
	PubChem CID	9980845
	ChEMBL ID	CHEMBL2229119

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Diazanaphthalenes Subclass: Benzodiazines Direct Parent: Quinazolines	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:	443.5	ALogp:	0.7
HBD:	2	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	106.0	Aromatic Rings:	8
Heavy Atoms:	33	QED Weighted:	0.543

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.456	MDCK Permeability:	0.00005090
Pgp-inhibitor:	0.105	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.039
30% Bioavailability (F30%):	0.09

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.169	Plasma Protein Binding (PPB):	70.53%
Volume Distribution (VD):	2.361	Fu:	30.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.033	CYP1A2-substrate:	0.174
CYP2C19-inhibitor:	0.069	CYP2C19-substrate:	0.431
CYP2C9-inhibitor:	0.655	CYP2C9-substrate:	0.862
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.136
CYP3A4-inhibitor:	0.607	CYP3A4-substrate:	0.954

ADMET: Excretion

Clearance (CL):

4.284

Half-life (T1/2):

0.196

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.749
Drug-inuced Liver Injury (DILI):	0.995	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.398	Maximum Recommended Daily Dose:	0.908
Skin Sensitization:	0.823	Carcinogencity:	0.056
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.902

*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
ENC002357		0.633			D0V9WF		0.315
ENC002409		0.593			D0G9YH		0.291
ENC003647		0.578			D01TSI		0.286
ENC002127		0.537			D0DV3O		0.284
ENC003601		0.528			D0QL3P		0.278
ENC002868		0.521			D05MQK		0.273
ENC006010		0.500			D0B1FE		0.273
ENC000977		0.492			D02TJS		0.271
ENC003764		0.466			D0V3ZA		0.271
ENC003203		0.455			D08FTG		0.268

*Note: the compound similarity was calculated by RDKIT.