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	Lup-20(29)-en-3-ol, acetate, (3beta)-
	Molecular Formula	C32H52O2
	IUPAC Name*	[(9R)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
	SMILES	CC(=C)C1CCC2(C1C3CCC4C5(CC[C@H](C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
	InChI	InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22?,23?,24?,25?,26-,27?,29?,30?,31?,32?/m1/s1
	InChIKey	ODSSDTBFHAYYMD-GOMFNVQHSA-N
	Synonyms	Lup-20(29)-en-3.beta.-ol, acetate; 20(29)-Lupenol acetate; Lup-20(29)-en-3-ol, acetate, (3.beta.)-; Lup-20(29)-en-3-yl acetate #
	CAS	NA
	PubChem CID	6432150
	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:	468.8	ALogp:	10.4
HBD:	0	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	26.3	Aromatic Rings:	5
Heavy Atoms:	34	QED Weighted:	0.273

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.958	MDCK Permeability:	0.00000838
Pgp-inhibitor:	0.462	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.052
30% Bioavailability (F30%):	0.909

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.595	Plasma Protein Binding (PPB):	100.23%
Volume Distribution (VD):	1.88	Fu:	2.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.026	CYP1A2-substrate:	0.472
CYP2C19-inhibitor:	0.065	CYP2C19-substrate:	0.967
CYP2C9-inhibitor:	0.074	CYP2C9-substrate:	0.403
CYP2D6-inhibitor:	0.018	CYP2D6-substrate:	0.686
CYP3A4-inhibitor:	0.16	CYP3A4-substrate:	0.614

ADMET: Excretion

Clearance (CL):

5.277

Half-life (T1/2):

0.01

ADMET: Toxicity

hERG Blockers:	0.032	Human Hepatotoxicity (H-HT):	0.302
Drug-inuced Liver Injury (DILI):	0.099	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.21	Maximum Recommended Daily Dose:	0.872
Skin Sensitization:	0.055	Carcinogencity:	0.01
Eye Corrosion:	0.003	Eye Irritation:	0.051
Respiratory Toxicity:	0.757

*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
ENC001745		0.424			D03MTN		0.360
ENC001394		0.405			D00VZZ		0.311
ENC002119		0.394			D0X7XG		0.308
ENC001949		0.392			D09NNA		0.302
ENC001582		0.381			D0R2KY		0.298
ENC005285		0.376			D0B4RU		0.279
ENC005544		0.373			D02CJX		0.275
ENC000865		0.364			D0XX6Y		0.271
ENC003457		0.353			D04DJN		0.269
ENC001980		0.351			D07BSQ		0.268

*Note: the compound similarity was calculated by RDKIT.