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	Lycorine
	Molecular Formula	C16H17NO4
	IUPAC Name*	(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
	SMILES	C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
	InChI	InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
	InChIKey	XGVJWXAYKUHDOO-DANNLKNASA-N
	Synonyms	lycorine; 476-28-8; Amarylline; Galanthidine; Narcissine; Licorine; (-)-Lycorine; NSC401360; NSC683873; CHEBI:6601; CHEMBL400092; I9Q105R5BU; GNF-PF-4974; Lycoran-1-alpha,2-beta-diol, 3,3-alpha-didehydro-; NSC-401360; NSC-683873; 9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol; NSC 401360; Galanthan-1,2-diol, 3,12-didehydro-9,10-(methylenebis(oxy))-, (1-alpha,2-beta)-; (1S,2S,3a1S,12bS)-2,3a1,4,5,7,12b-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol; (1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol; EINECS 207-503-6; UNII-I9Q105R5BU; 3,3a-Didehydrolycoran-1alpha,2beta-diol; Likorin; (1S,2S,12BS,12CS)-2,4,5,7,12B,12C-HEXAHYDRO-1H-(1,3)DIOXOLO(4,5-J)PYRROLO(3,2,1-DE)PHENANTHRIDINE-1,2-DIOL; 3,2.beta.-diol; Lycoran-1.alpha.,2.beta.-diol, 3,3a-didehydro-; LYCORINE [MI]; Lycoran-1alpha,2beta-diol, 3,3a-didehydro-; BSPBio_001302; KBioGR_000022; KBioSS_000022; SCHEMBL626071; BCBcMAP01_000100; KBio2_000022; KBio2_002590; KBio2_005158; KBio3_000043; KBio3_000044; DTXSID60197208; Bio2_000022; Bio2_000502; HMS1361B04; HMS1791B04; HMS1989B04; HMS3402B04; HMS3885I12; HY-N0288; ZINC3881372; BDBM50221066; MFCD00221746; NSC781764; s3903; Lycoran-1.alpha., 3,3a-didehydro-; AKOS000278045; CCG-208232; NSC-781764; IDI1_033772; QTL1_000052; SMP1_000184; NCGC00163413-01; NCGC00163413-02; NCGC00163413-03; NCGC00163413-07; NCI60_003767; CS-0008781; C08532; Q420314; BRD-K64909280-001-02-7; 3,12-[methylenebis(oxy)]-galanthan-1.alpha.,2.beta.-diol; Galanthan-1, 3,12-didehydro-9,10-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-; Galanthan-1, 3,4-didehydro-11,12-[methylenebis(oxy)]-, (1.alpha.,2.beta.)-; (1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.0?,??.0?,?.0??,??]nonadeca-2,4(8),9,15-tetraene-17,18-diol; (1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol; 1H-[1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, 2,4,5,7,12b,12c-hexahydro-, (1S,2S,12bS,12cS)-; 2,4,5,7,12b,12c-Hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, (1S,2S,12bS, 12cS)-; 2,5,7,12b,12c-Hexahydro-1H-[1,3]-dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol; 3KD
	CAS	476-28-8
	PubChem CID	72378
	ChEMBL ID	CHEMBL400092

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Alkaloids and derivatives Class: Amaryllidaceae alkaloids Subclass: Lycorine-type amaryllidac Direct Parent: Lycorine-type amaryllidac	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:	287.31	ALogp:	0.0
HBD:	2	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	62.2	Aromatic Rings:	5
Heavy Atoms:	21	QED Weighted:	0.701

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.654	MDCK Permeability:	0.00003040
Pgp-inhibitor:	0.004	Pgp-substrate:	0.499
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.129
30% Bioavailability (F30%):	0.19

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.983	Plasma Protein Binding (PPB):	71.25%
Volume Distribution (VD):	2.527	Fu:	25.39%

ADMET: Metabolism

CYP1A2-inhibitor:	0.712	CYP1A2-substrate:	0.659
CYP2C19-inhibitor:	0.095	CYP2C19-substrate:	0.81
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.342
CYP2D6-inhibitor:	0.938	CYP2D6-substrate:	0.733
CYP3A4-inhibitor:	0.152	CYP3A4-substrate:	0.32

ADMET: Excretion

Clearance (CL):

16.253

Half-life (T1/2):

0.479

ADMET: Toxicity

hERG Blockers:	0.023	Human Hepatotoxicity (H-HT):	0.057
Drug-inuced Liver Injury (DILI):	0.106	AMES Toxicity:	0.124
Rat Oral Acute Toxicity:	0.859	Maximum Recommended Daily Dose:	0.929
Skin Sensitization:	0.05	Carcinogencity:	0.945
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.965

*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		0.302			D0L1JW		0.330
ENC001059		0.293			D0D4HN		0.292
ENC000361		0.292			D0M4XY		0.278
ENC001035		0.278			D07UXP		0.267
ENC005030		0.274			D0W8WB		0.264
ENC001881		0.266			D09NIB		0.259
ENC000812		0.263			D04TDQ		0.248
ENC003417		0.243			D06GDY		0.245
ENC001426		0.242			D01DBQ		0.237
ENC001086		0.224			D05MQK		0.229

*Note: the compound similarity was calculated by RDKIT.