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	Campesterol
	Molecular Formula	C28H48O
	IUPAC Name*	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-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](CC[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/C28H48O/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/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
	InChIKey	SGNBVLSWZMBQTH-PODYLUTMSA-N
	Synonyms	CAMPESTEROL; 474-62-4; Campesterin; Campasterol; Campest-5-en-3beta-ol; 24(R)-methylcholesterol; Ergost-5-en-3-ol, (3beta,24R)-; Ergost-5-en-3-ol, (3b,24R)-; NSC 224330; (24R)-5-Ergosten-3b-ol; CHEBI:28623; Ergost-5-en-3beta-ol, (24R)-; (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; .DELTA.5-24-Isoergosten-3.beta.-ol; 5L5O665639; 24.alpha.-Methylcholesterol; Ergost-5-en-3-ol; (24S)-beta-Methyl cholesterol; Mieyajunsu A; NSC-224330; (24R)-Methylcholest-5-en-3.beta.-ol; (3beta,24R)-ergost-5-en-3-ol; (8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol; 24.alpha.-Methyl-5-cholesten-3.beta.-ol; Ergost-5-en-3-ol-, (24R, 3.beta.)-; 24a-Methylcholesterol; Campest-5-en-3-ol; CAMPESTEROL [MI]; 24alpha-Methylcholesterol; 24\|A-methyl Cholesterol; Ergost-5-en-3-beta-ol; 24-alpha-Methylcholesterol; SCHEMBL94161; CAMPESTEROL [WHO-DD]; (24R)ergost-5-en-3beta-ol; 24-methyl-5-Cholestene-3-ol; CHEMBL520535; (24R)-Ergost-5-en-3b-ol; (3-beta)-Ergost-5-en-3-ol; 24a-Methyl-5-cholesten-3b-ol; delta5-24-Isoergosten-3beta-ol; (24R)-5-Ergosten-3-beta-ol; (24R)-Ergost-5-en-3beta-ol; cholest 5-en-3-ol, 24-methyl; 24-Methylcholest-5-en-3beta-ol; (24R)-Ergost-5-en-3-beta-ol; DTXSID801009891; UNII-5L5O665639; (3b,24R)-Ergost-5-en-3-ol; (24R)-Methylcholest-5-en-3b-ol; HY-N1459; ZINC4095721; EINECS 207-484-4; LMST01030097; MFCD28143670; (3-beta-24R)-Ergost-5-en-3-ol; CS-6302; (24R)-24-methylcholest-5-en-3beta-ol; AC-34100; (3.BETA.,24R)-ERGOST-5-EN-3-OL; C01789; CAMPESTEROL (CONSTITUENT OF PYGEUM) [DSC]; Q2756479; CAMPESTEROL (CONSTITUENT OF SAW PALMETTO) [DSC]; BF0849B6-7A25-4057-93A9-EB053E920C49
	CAS	474-62-4
	PubChem CID	173183
	ChEMBL ID	CHEMBL520535

*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:	400.7	ALogp:	8.8
HBD:	1	HBA:	1
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	4
Heavy Atoms:	29	QED Weighted:	0.461

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.65	MDCK Permeability:	0.00001100
Pgp-inhibitor:	0.967	Pgp-substrate:	0.102
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.942
30% Bioavailability (F30%):	0.059

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.239	Plasma Protein Binding (PPB):	93.93%
Volume Distribution (VD):	1.511	Fu:	1.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.112	CYP1A2-substrate:	0.555
CYP2C19-inhibitor:	0.135	CYP2C19-substrate:	0.937
CYP2C9-inhibitor:	0.182	CYP2C9-substrate:	0.128
CYP2D6-inhibitor:	0.097	CYP2D6-substrate:	0.442
CYP3A4-inhibitor:	0.445	CYP3A4-substrate:	0.744

ADMET: Excretion

Clearance (CL):

7.684

Half-life (T1/2):

0.052

ADMET: Toxicity

hERG Blockers:	0.765	Human Hepatotoxicity (H-HT):	0.128
Drug-inuced Liver Injury (DILI):	0.632	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.003	Maximum Recommended Daily Dose:	0.167
Skin Sensitization:	0.965	Carcinogencity:	0.148
Eye Corrosion:	0.939	Eye Irritation:	0.888
Respiratory Toxicity:	0.508

*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
ENC001008		0.852			D0Y7LD		0.852
ENC001107		0.852			D0B4RU		0.600
ENC000125		0.816			D0K0EK		0.511
ENC001558		0.739			D03ZTE		0.427
ENC004758		0.739			D0G3SH		0.427
ENC001545		0.716			D02STN		0.409
ENC001647		0.676			D0M4WA		0.409
ENC001475		0.660			D06XMU		0.404
ENC005068		0.632			D07BSQ		0.371
ENC001170		0.594			D04DJN		0.363

*Note: the compound similarity was calculated by RDKIT.