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	Lanosteryl acetate
	Molecular Formula	C32H52O2
	IUPAC Name*	[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
	SMILES	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C
	InChI	InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,22,24,27-28H,10,12-20H2,1-9H3/t22-,24-,27+,28+,30-,31-,32+/m1/s1
	InChIKey	BQPPJGMMIYJVBR-VBGFMNGASA-N
	Synonyms	Lanosteryl acetate; Lanosterol acetate; 2671-68-3; 7LV3Y5V9QN; Lanosta-8,24-dien-3-ol, acetate, (3-beta)-; 3.beta.-Acetoxylanosta-8,24-diene; Lanosta-8,24-dien-3.beta.-yl acetate; Lanosta-8,24-dien-3.beta.-ol, acetate; Lanosta-8,24-dien-3-ol, acetate, (3.beta.)-; BRN 2512838; Lanosta-8,24-dien-3-ol, acetate, (3beta)-; Lanosta-8,24-dien-3-beta-ol, acetate; UNII-7LV3Y5V9QN; SCHEMBL415760; CHEMBL3138644; 8,24-LANOSTADIEN-3.BETA.-ACETATE; 3.BETA.-ACETOXY-5.ALPHA.-LANOSTA-8,24-DIENE; 5.ALPHA.-LANOST-8,24-DIENE-3.BETA.-YL ACETATE; LANOSTA-8,24-DIEN-3-OL, 3-ACETATE, (3.BETA.)-; (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-((R)-6-methylhept-5-en-2-yl)-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate; [(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
	CAS	2671-68-3
	PubChem CID	11190577
	ChEMBL ID	CHEMBL3138644

*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:	9.5
HBD:	0	HBA:	2
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	26.3	Aromatic Rings:	4
Heavy Atoms:	34	QED Weighted:	0.262

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.873	MDCK Permeability:	0.00001400
Pgp-inhibitor:	0.725	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.962
30% Bioavailability (F30%):	0.933

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	Plasma Protein Binding (PPB):	92.46%
Volume Distribution (VD):	2.214	Fu:	1.25%

ADMET: Metabolism

CYP1A2-inhibitor:	0.046	CYP1A2-substrate:	0.289
CYP2C19-inhibitor:	0.155	CYP2C19-substrate:	0.969
CYP2C9-inhibitor:	0.169	CYP2C9-substrate:	0.748
CYP2D6-inhibitor:	0.053	CYP2D6-substrate:	0.406
CYP3A4-inhibitor:	0.557	CYP3A4-substrate:	0.751

ADMET: Excretion

Clearance (CL):

4.87

Half-life (T1/2):

0.017

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.243
Drug-inuced Liver Injury (DILI):	0.376	AMES Toxicity:	0.001
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.23
Skin Sensitization:	0.919	Carcinogencity:	0.018
Eye Corrosion:	0.9	Eye Irritation:	0.748
Respiratory Toxicity:	0.341

*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
ENC002075		0.618			D0X7XG		0.326
ENC006069		0.528			D03MTN		0.293
ENC006068		0.488			D00AEQ		0.290
ENC001582		0.466			D08TEJ		0.284
ENC001833		0.394			D0Z1XD		0.275
ENC001745		0.375			D02CJX		0.275
ENC003874		0.373			D0Y7LD		0.268
ENC002686		0.373			D0X4RS		0.267
ENC001949		0.361			D0W5LS		0.261
ENC005963		0.348			D0I2SD		0.260

*Note: the compound similarity was calculated by RDKIT.