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	Euphorbadienol
	Molecular Formula	C31H52O
	IUPAC Name*	(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
	SMILES	C[C@@H](CCC(=C)C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
	InChI	InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26-,27-,29+,30-,31+/m0/s1
	InChIKey	XJLZCPIILZRCPS-CKCUNPICSA-N
	Synonyms	Euphorbadienol; Euphorbol; 566-14-3; alpha-Euphorbol; (3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-((S)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol; gamma-Euphorbol; CHEMBL518556; SCHEMBL7194852; HY-125648; CS-0092605; Lanost-8-en-3-ol, 24-methylene-, (3beta,13alpha,14beta,17alpha,20S)-; (3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
	CAS	566-14-3
	PubChem CID	10863111
	ChEMBL ID	CHEMBL518556

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Triterpenoids Direct Parent: Triterpenoids	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:	440.7	ALogp:	9.4
HBD:	1	HBA:	1
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.383

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.947	MDCK Permeability:	0.00001190
Pgp-inhibitor:	0.937	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.023	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.878

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.129	Plasma Protein Binding (PPB):	93.86%
Volume Distribution (VD):	1.288	Fu:	1.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.057	CYP1A2-substrate:	0.397
CYP2C19-inhibitor:	0.086	CYP2C19-substrate:	0.967
CYP2C9-inhibitor:	0.255	CYP2C9-substrate:	0.103
CYP2D6-inhibitor:	0.121	CYP2D6-substrate:	0.06
CYP3A4-inhibitor:	0.855	CYP3A4-substrate:	0.925

ADMET: Excretion

Clearance (CL):

14.405

Half-life (T1/2):

0.008

ADMET: Toxicity

hERG Blockers:	0.498	Human Hepatotoxicity (H-HT):	0.197
Drug-inuced Liver Injury (DILI):	0.173	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.681	Maximum Recommended Daily Dose:	0.914
Skin Sensitization:	0.263	Carcinogencity:	0.365
Eye Corrosion:	0.022	Eye Irritation:	0.042
Respiratory Toxicity:	0.938

*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
ENC002119		0.618			D0Y7LD		0.331
ENC002718		0.474			D0K5WS		0.312
ENC005968		0.419			D0Z1XD		0.289
ENC001603		0.419			D0G3SH		0.283
ENC003486		0.415			D03ZTE		0.283
ENC001119		0.415			D02ZGI		0.282
ENC006068		0.415			D0L2LS		0.280
ENC006069		0.411			D02VPX		0.277
ENC005630		0.405			D0M4WA		0.273
ENC003755		0.391			D08SVH		0.273

*Note: the compound similarity was calculated by RDKIT.