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	Brassicasterol
	Molecular Formula	C28H46O
	IUPAC Name*	(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
	SMILES	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
	InChI	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
	InChIKey	OILXMJHPFNGGTO-ZAUYPBDWSA-N
	Synonyms	BRASSICASTEROL; 474-67-9; Brassicasterin; Ergosta-5,22(E)-dien-3beta-ol; Ergosta-5,22-dien-3-ol, (3b,22E)-; Ergosta-5,22E-dien-3beta-ol; 2B0KG2XFOF; (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; 5,22-Cholestadien-24beta-methyl-3beta-ol; 24(R)-Methylcholesta-5,22E-dien-3beta-ol; UNII-2B0KG2XFOF; Ergosta-5,22-dien-3beta-ol; 24-Methylcholesta-5,22-dien-3beta-ol; EINECS 207-486-5; 5,22-Ergostadienol; 5,22-Ergostadien-3beta-ol; SCHEMBL165980; CHEBI:3168; BRASSICASTEROL [WHO-DD]; DTXSID80197124; Brassicasterol, from semisynthetic; ZINC4097813; LMST01030098; (22E)-ergosta-5,22-dien-3beta-ol; 24-methyl cholest-5,22-dien-3beta-ol; (3beta,22E)-ergosta-5,22-dien-3-ol; AS-78829; HY-113289; CS-0059521; Ergosta-5,22-dien-3-ol, (3beta,22E)-; C08813; E80559; (3.BETA.,22E)-ERGOSTA-5,22-DIEN-3-OL; 24-METHYL CHOLEST-5,22-DIEN-3.BETA.-OL; Q2700587; (22E,24R)-24-methylcholesta-5,22-dien-3beta-ol
	CAS	474-67-9
	PubChem CID	5281327
	ChEMBL ID	NA

*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: Ergostane steroids Direct Parent: Ergosterols 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:	398.7	ALogp:	8.0
HBD:	1	HBA:	1
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	4
Heavy Atoms:	29	QED Weighted:	0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.586	MDCK Permeability:	0.00001410
Pgp-inhibitor:	0.958	Pgp-substrate:	0.702
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.934
30% Bioavailability (F30%):	0.231

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.174	Plasma Protein Binding (PPB):	89.41%
Volume Distribution (VD):	1.475	Fu:	1.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.13	CYP1A2-substrate:	0.661
CYP2C19-inhibitor:	0.187	CYP2C19-substrate:	0.938
CYP2C9-inhibitor:	0.28	CYP2C9-substrate:	0.086
CYP2D6-inhibitor:	0.134	CYP2D6-substrate:	0.363
CYP3A4-inhibitor:	0.76	CYP3A4-substrate:	0.813

ADMET: Excretion

Clearance (CL):

3.654

Half-life (T1/2):

0.045

ADMET: Toxicity

hERG Blockers:	0.035	Human Hepatotoxicity (H-HT):	0.187
Drug-inuced Liver Injury (DILI):	0.225	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.514	Maximum Recommended Daily Dose:	0.92
Skin Sensitization:	0.895	Carcinogencity:	0.041
Eye Corrosion:	0.016	Eye Irritation:	0.17
Respiratory Toxicity:	0.713

*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
ENC004758		1.000			D0Y7LD		0.698
ENC001545		0.852			D0B4RU		0.600
ENC000961		0.739			D0K0EK		0.511
ENC001008		0.698			D0G8OC		0.509
ENC000125		0.681			D06JPB		0.468
ENC003369		0.676			D0G5CF		0.434
ENC005707		0.649			D02STN		0.409
ENC001092		0.649			D06XMU		0.404
ENC004738		0.649			D07BSQ		0.371
ENC004735		0.616			D04DJN		0.363

*Note: the compound similarity was calculated by RDKIT.