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	Urs-12-en-24-oic acid, 3-oxo-, methyl ester
	Molecular Formula	C31H48O3
	IUPAC Name*	methyl 4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicene-4-carboxylate
	SMILES	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C(=O)OC)C)C)C2C1C)C)C
	InChI	InChI=1S/C31H48O3/c1-19-11-14-27(3)17-18-29(5)21(25(27)20(19)2)9-10-22-28(4)15-13-24(32)31(7,26(33)34-8)23(28)12-16-30(22,29)6/h9,19-20,22-23,25H,10-18H2,1-8H3
	InChIKey	DWWPSRGTSZHWME-UHFFFAOYSA-N
	Synonyms	Urs-12-en-24-oic acid, 3-oxo-, methyl ester; Methyl 3-oxours-12-en-23-oate #; Urs-12-en-24-oic acid, 3-oxo-, methyl ester, (+)-
	CAS	NA
	PubChem CID	612822
	ChEMBL ID	NA

*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:	468.7	ALogp:	8.2
HBD:	0	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	43.4	Aromatic Rings:	5
Heavy Atoms:	34	QED Weighted:	0.228

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.032	MDCK Permeability:	0.00001110
Pgp-inhibitor:	0.915	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.725
30% Bioavailability (F30%):	0.924

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.768	Plasma Protein Binding (PPB):	99.18%
Volume Distribution (VD):	1.257	Fu:	2.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.017	CYP1A2-substrate:	0.79
CYP2C19-inhibitor:	0.078	CYP2C19-substrate:	0.973
CYP2C9-inhibitor:	0.145	CYP2C9-substrate:	0.185
CYP2D6-inhibitor:	0.04	CYP2D6-substrate:	0.308
CYP3A4-inhibitor:	0.737	CYP3A4-substrate:	0.917

ADMET: Excretion

Clearance (CL):

18.672

Half-life (T1/2):

0.029

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.273
Drug-inuced Liver Injury (DILI):	0.041	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.573	Maximum Recommended Daily Dose:	0.344
Skin Sensitization:	0.007	Carcinogencity:	0.147
Eye Corrosion:	0.003	Eye Irritation:	0.198
Respiratory Toxicity:	0.967

*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
ENC005544		0.521			D0P2IT		0.325
ENC005527		0.496			D0I2SD		0.311
ENC001833		0.405			D03MTN		0.308
ENC002033		0.395			D0Q4SD		0.285
ENC004077		0.373			D0EP0C		0.281
ENC003286		0.356			D0Z1XD		0.275
ENC001949		0.351			D04SFH		0.270
ENC003457		0.343			D04GJN		0.270
ENC005963		0.329			D07BSQ		0.268
ENC002012		0.324			D08TEJ		0.265

*Note: the compound similarity was calculated by RDKIT.