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	Rohitukine
	Molecular Formula	C16H19NO5
	IUPAC Name*	5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methylchromen-4-one
	SMILES	CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3CCN(CC3O)C
	InChI	InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3
	InChIKey	MOCVYVBNJQIVOV-UHFFFAOYSA-N
	Synonyms	Rohitukine; NSC623611; SCHEMBL16180165; BDBM384315; DTXSID301132897; NSC-623611; US9932327, Compound Rohitukine (1); 5,7-Dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-2-methyl-4H-1-benzopyran-4-one; 5,7-Dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-2-methyl-4H-chromen-4-one; 757903-87-0
	CAS	757903-87-0
	PubChem CID	5387431
	ChEMBL ID	CHEMBL1077604

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Piperidines Subclass: Phenylpiperidines Direct Parent: Phenylpiperidines	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:	305.32	ALogp:	1.4
HBD:	3	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	90.2	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.743

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.006	MDCK Permeability:	0.00000691
Pgp-inhibitor:	0.002	Pgp-substrate:	0.969
Human Intestinal Absorption (HIA):	0.306	20% Bioavailability (F20%):	0.029
30% Bioavailability (F30%):	0.81

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.196	Plasma Protein Binding (PPB):	73.94%
Volume Distribution (VD):	1.774	Fu:	39.13%

ADMET: Metabolism

CYP1A2-inhibitor:	0.344	CYP1A2-substrate:	0.896
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.613
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.634
CYP2D6-inhibitor:	0.047	CYP2D6-substrate:	0.626
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.737

ADMET: Excretion

Clearance (CL):

10.996

Half-life (T1/2):

0.48

ADMET: Toxicity

hERG Blockers:	0.184	Human Hepatotoxicity (H-HT):	0.222
Drug-inuced Liver Injury (DILI):	0.831	AMES Toxicity:	0.609
Rat Oral Acute Toxicity:	0.295	Maximum Recommended Daily Dose:	0.381
Skin Sensitization:	0.663	Carcinogencity:	0.337
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.774

*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
ENC001622		0.538			D0G4KG		0.284
ENC001940		0.408			D04AIT		0.283
ENC001518		0.408			D0FA2O		0.259
ENC004675		0.392			D0O1UZ		0.255
ENC005717		0.384			D0K8KX		0.250
ENC005716		0.384			D0JL2K		0.248
ENC004786		0.378			D07MGA		0.247
ENC005327		0.363			D0H6QU		0.245
ENC001770		0.356			D0L7AS		0.241
ENC006031		0.355			D06GCK		0.240

*Note: the compound similarity was calculated by RDKIT.