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	Bufotalin
	Molecular Formula	C26H36O6
	IUPAC Name*	[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
	SMILES	CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O
	InChI	InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
	InChIKey	VOZHMAYHYHEWBW-NVOOAVKYSA-N
	Synonyms	Bufotalin; Bufotaline; 471-95-4; EGL9670I6P; CHEBI:80799; Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)-; [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate; UNII-EGL9670I6P; Closantelsodium; NSC-89596; NSC 89596; BUFOTALIN [MI]; SCHEMBL865713; CHEMBL463064; DTXSID60894008; (3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate; HY-N0878; MFCD00210248; ZINC27631123; AKOS030526151; CS-3695; NCGC00485932-01; AC-34086; AS-77232; C16923; 471B954; Q-100499; Q5760807; 3beta-14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide; 3beta,14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide 16-acetate; 5beta-Bufa-20,22-dienolide, 3beta,14,16beta-trihydroxy-, 16-acetate; 3.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE; 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,14,16-beta-TRIHYDROXY-, 16-ACETATE
	CAS	471-95-4
	PubChem CID	12302120
	ChEMBL ID	CHEMBL463064

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Steroid lactones Direct Parent: Bufanolides and derivativ	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:	444.6	ALogp:	2.5
HBD:	2	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.1	Aromatic Rings:	5
Heavy Atoms:	32	QED Weighted:	0.654

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.852	MDCK Permeability:	0.00005780
Pgp-inhibitor:	0.174	Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.526
30% Bioavailability (F30%):	0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.287	Plasma Protein Binding (PPB):	87.96%
Volume Distribution (VD):	0.782	Fu:	9.51%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.234
CYP2C19-inhibitor:	0.066	CYP2C19-substrate:	0.538
CYP2C9-inhibitor:	0.141	CYP2C9-substrate:	0.061
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.171
CYP3A4-inhibitor:	0.729	CYP3A4-substrate:	0.446

ADMET: Excretion

Clearance (CL):

9.234

Half-life (T1/2):

0.316

ADMET: Toxicity

hERG Blockers:	0.597	Human Hepatotoxicity (H-HT):	0.371
Drug-inuced Liver Injury (DILI):	0.7	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.868	Maximum Recommended Daily Dose:	0.916
Skin Sensitization:	0.855	Carcinogencity:	0.655
Eye Corrosion:	0.024	Eye Irritation:	0.036
Respiratory Toxicity:	0.969

*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
ENC005144		0.575			D00VZZ		0.457
ENC005141		0.465			D0G3SH		0.383
ENC005147		0.457			D03ZTE		0.383
ENC005145		0.444			D0B4RU		0.378
ENC005140		0.385			D09NNA		0.364
ENC005146		0.385			D0U3GL		0.364
ENC001009		0.383			D0Q6NZ		0.360
ENC000609		0.383			D04DJN		0.358
ENC005068		0.344			D07BSQ		0.354
ENC002305		0.342			D04RYU		0.351

*Note: the compound similarity was calculated by RDKIT.