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	Powellin
	Molecular Formula	C17H19NO4
	IUPAC Name*	(1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
	SMILES	COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5
	InChI	InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14+,17+/m0/s1
	InChIKey	VXTCKUJRGBGTEH-NCAQKEMTSA-N
	Synonyms	Powellin; Powelline; 7363-25-9; 1,2-Didehydro-7-methoxycrinan-3arpha-ol; C12163; (1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol; AC1L9EYZ; Crinan-3-ol, 1,2-didehydro-7-methoxy-, (3alpha)-; DTXSID60994431; 7-Methoxy-1,2-didehydrocrinan-3-ol
	CAS	7363-25-9
	PubChem CID	443669
	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:	301.34	ALogp:	1.7
HBD:	1	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	51.2	Aromatic Rings:	5
Heavy Atoms:	22	QED Weighted:	0.805

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.994	MDCK Permeability:	0.00001940
Pgp-inhibitor:	0.001	Pgp-substrate:	0.826
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.048

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.994	Plasma Protein Binding (PPB):	21.18%
Volume Distribution (VD):	2.459	Fu:	62.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.537	CYP1A2-substrate:	0.872
CYP2C19-inhibitor:	0.475	CYP2C19-substrate:	0.853
CYP2C9-inhibitor:	0.054	CYP2C9-substrate:	0.735
CYP2D6-inhibitor:	0.853	CYP2D6-substrate:	0.713
CYP3A4-inhibitor:	0.881	CYP3A4-substrate:	0.801

ADMET: Excretion

Clearance (CL):

8.16

Half-life (T1/2):

0.543

ADMET: Toxicity

hERG Blockers:	0.112	Human Hepatotoxicity (H-HT):	0.147
Drug-inuced Liver Injury (DILI):	0.043	AMES Toxicity:	0.124
Rat Oral Acute Toxicity:	0.722	Maximum Recommended Daily Dose:	0.93
Skin Sensitization:	0.068	Carcinogencity:	0.728
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.89

*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
ENC001059		0.617			D0R9VR		0.393
ENC003230		0.425			D04TDQ		0.296
ENC002961		0.316			D0L1JW		0.263
ENC000702		0.302			D03SKD		0.252
ENC002626		0.264			D03DIG		0.245
ENC000361		0.242			D0T6RC		0.245
ENC000812		0.238			D0D4HN		0.242
ENC001035		0.236			D0M4XY		0.236
ENC005762		0.232			D0W8WB		0.234
ENC005006		0.225			D0X5KF		0.233

*Note: the compound similarity was calculated by RDKIT.