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	Crinamidine
	Molecular Formula	C17H19NO5
	IUPAC Name*	(1S,13R,15R,16S,18R)-9-methoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol
	SMILES	COC1=C2CN3CC[C@@]4([C@H]3C[C@H]([C@H]5[C@@H]4O5)O)C2=CC6=C1OCO6
	InChI	InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/t10-,12-,14+,16+,17+/m1/s1
	InChIKey	HHEOZJCKMANJQV-CUQLUGJVSA-N
	Synonyms	crinamidine; NSC709877; NSC-709877; C12168; CHEBI:31436; Q27114310; (1S,13R,15R,16S,18R)-9-methoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol; 6793-66-4
	CAS	NA
	PubChem CID	399204
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Alkaloids and derivatives Class: Amaryllidaceae alkaloids Subclass: Crinine- and Haemanthamin Direct Parent: Crinine- and Haemanthamin	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:	317.34	ALogp:	0.8
HBD:	1	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	63.7	Aromatic Rings:	6
Heavy Atoms:	23	QED Weighted:	0.785

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.353	MDCK Permeability:	0.00002340
Pgp-inhibitor:	0.002	Pgp-substrate:	0.965
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.523

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.992	Plasma Protein Binding (PPB):	22.47%
Volume Distribution (VD):	2.275	Fu:	63.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.173	CYP1A2-substrate:	0.879
CYP2C19-inhibitor:	0.086	CYP2C19-substrate:	0.848
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.617
CYP2D6-inhibitor:	0.758	CYP2D6-substrate:	0.697
CYP3A4-inhibitor:	0.677	CYP3A4-substrate:	0.702

ADMET: Excretion

Clearance (CL):

13.086

Half-life (T1/2):

0.608

ADMET: Toxicity

hERG Blockers:	0.227	Human Hepatotoxicity (H-HT):	0.748
Drug-inuced Liver Injury (DILI):	0.054	AMES Toxicity:	0.113
Rat Oral Acute Toxicity:	0.73	Maximum Recommended Daily Dose:	0.891
Skin Sensitization:	0.087	Carcinogencity:	0.778
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.941

*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
ENC001089		0.617			D0T6RC		0.300
ENC002961		0.307			D04TDQ		0.277
ENC000702		0.293			D03DIG		0.262
ENC003230		0.283			D0X5KF		0.250
ENC000361		0.246			D0D4HN		0.246
ENC002626		0.245			D0L1JW		0.246
ENC003767		0.224			D0R9VR		0.245
ENC004130		0.222			D03SKD		0.234
ENC000812		0.216			D04JHN		0.233
ENC002159		0.216			D0WE3O		0.233

*Note: the compound similarity was calculated by RDKIT.