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	Chaetominine
	Molecular Formula	C22H18N4O4
	IUPAC Name*	(1S,10S,13R,15S)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
	SMILES	C[C@H]1C(=O)N2[C@@H]3N1C(=O)[C@@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O
	InChI	InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21-,22-/m0/s1
	InChIKey	GEURDGODABUDHB-TYTLQBBQSA-N
	Synonyms	Chaetominine; 918659-56-0; (2S,4R,5aS,9cS)-5a-hydroxy-2-methyl-4-(4-oxoquinazolin-3(4H)-yl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione; (2S,2a1S,4R,5aS)-5a-hydroxy-2-methyl-4-(4-oxoquinazolin-3(4H)-yl)-2a1,4,5,5a-tetrahydro-1H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione; chaetomimine; (-)-Chaetominine; CHEBI:65610; DTXSID80582495; NSC746369; ZINC14922716; NSC-746369; HY-125136; CS-0089447; J-501045; Q27134076; (1S,10S,13R,15S)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione; (2S,4R,5as,9cs)-4,5,5a,9c-tetrahydro-5a-hydroxy-2-methyl-4-(4-oxo-3(4h)-quinazolinyl)-3h-2a,9b-diazacyclopenta(jk)fluorene-1,3(2h)-d ione
	CAS	918659-56-0
	PubChem CID	16095273
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyridoindoles Direct Parent: Pyridoindolones	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:	0.8
HBD:	1	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.5	Aromatic Rings:	6
Heavy Atoms:	30	QED Weighted:	0.667

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.283	MDCK Permeability:	0.00005300
Pgp-inhibitor:	0.143	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.018	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.175

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.087	Plasma Protein Binding (PPB):	71.93%
Volume Distribution (VD):	0.914	Fu:	37.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.021	CYP1A2-substrate:	0.357
CYP2C19-inhibitor:	0.104	CYP2C19-substrate:	0.646
CYP2C9-inhibitor:	0.197	CYP2C9-substrate:	0.824
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.105
CYP3A4-inhibitor:	0.333	CYP3A4-substrate:	0.929

ADMET: Excretion

Clearance (CL):

4.609

Half-life (T1/2):

0.18

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.886
Drug-inuced Liver Injury (DILI):	0.993	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.398	Maximum Recommended Daily Dose:	0.496
Skin Sensitization:	0.876	Carcinogencity:	0.028
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.781

*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
ENC003647		0.842			D0B1FE		0.307
ENC002868		0.692			D0DV3O		0.306
ENC000977		0.644			D07VHR		0.302
ENC001948		0.633			D08FTG		0.301
ENC003203		0.527			D0QL3P		0.299
ENC004162		0.522			D0QV5T		0.295
ENC002127		0.471			D0E3OF		0.293
ENC002409		0.463			D04QZD		0.287
ENC003601		0.398			D04BNP		0.286
ENC002940		0.387			D0R6RO		0.286

*Note: the compound similarity was calculated by RDKIT.