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	Dihydroegotamine
	Molecular Formula	C33H37N5O5
	IUPAC Name*	N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
	SMILES	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
	InChI	InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
	InChIKey	LUZRJRNZXALNLM-UHFFFAOYSA-N
	Synonyms	Dihydroegotamine; Dehydroergotamine; Ergotamine, 9,10-dihydro-; DHE; DHE 45; SCHEMBL10123876; BDBM86235; CHEBI:91758; CAS_3066; NSC_3066; AKOS015962151; L000730; BRD-A54845972-066-01-5; 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman #; Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.,10.alpha.)-; Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.,10.alpha.)-, monomethanesulfonate; N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
	CAS	NA
	PubChem CID	3066
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Alkaloids and derivatives Class: Ergoline and derivatives Subclass: Lysergic acids and deriva Direct Parent: Ergotamines, dihydroergot	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:	583.7	ALogp:	2.4
HBD:	3	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	118.0	Aromatic Rings:	8
Heavy Atoms:	43	QED Weighted:	0.435

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.07	MDCK Permeability:	0.00002280
Pgp-inhibitor:	0.999	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.456	20% Bioavailability (F20%):	0.083
30% Bioavailability (F30%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.818	Plasma Protein Binding (PPB):	90.90%
Volume Distribution (VD):	3.528	Fu:	7.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.209
CYP2C19-inhibitor:	0.477	CYP2C19-substrate:	0.933
CYP2C9-inhibitor:	0.843	CYP2C9-substrate:	0.72
CYP2D6-inhibitor:	0.044	CYP2D6-substrate:	0.288
CYP3A4-inhibitor:	0.952	CYP3A4-substrate:	0.962

ADMET: Excretion

Clearance (CL):

16.491

Half-life (T1/2):

0.494

ADMET: Toxicity

hERG Blockers:	0.125	Human Hepatotoxicity (H-HT):	0.167
Drug-inuced Liver Injury (DILI):	0.84	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.823	Maximum Recommended Daily Dose:	0.947
Skin Sensitization:	0.137	Carcinogencity:	0.876
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.058

*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
ENC005471		0.385			D0V3ZA		1.000
ENC004971		0.367			D0SP3D		0.925
ENC003591		0.351			D09NNH		0.873
ENC001635		0.321			D01TSI		0.745
ENC002408		0.321			D02IQY		0.624
ENC005997		0.318			D06YFA		0.424
ENC001985		0.309			D0UA0I		0.400
ENC002042		0.305			D04EGX		0.309
ENC004609		0.301			D04JCN		0.308
ENC004458		0.301			D02DMQ		0.297

*Note: the compound similarity was calculated by RDKIT.