NPs Basic Information

Name
Beta-Sitosterol
Molecular Formula C29H50O
IUPAC Name*
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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
CC[C@H](CC[C@@H](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)C(C)C
InChI
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
KZJWDPNRJALLNS-VJSFXXLFSA-N
Synonyms
BETA-SITOSTEROL; 83-46-5; Sitosterol; Cupreol; Azuprostat; 22,23-Dihydrostigmasterol; Quebrachol; Triastonal; Cinchol; Harzol; Rhamnol; beta-Sitosterin; Nimbosterol; B-Sitosterol; (-)-beta-Sitosterol; alpha-Dihydrofucosterol; Prostasal; Sito-Lande; 24alpha-Ethylcholesterol; (24R)-Ethylcholest-5-en-3beta-ol; (3beta)-Stigmast-5-en-3-ol; Betaprost; Sobatum; beta Sitosterol; alpha-Phytosterol; (24R)-Stigmast-5-en-3beta-ol; Angelicin (steroid); SKF 14463; Beta-sistosterol; Stigmast-5-en-3beta-ol; a-Dihydrofucosterol; Phytosterol; CHEBI:27693; NSC8096; SITOSTEROL, BETA; Stigmast-5-en-3-ol, (3beta)-; .alpha.-Dihydrofucosterol; CHEMBL221542; S347WMO6M4; .beta.-Sitosterol; NSC-8096; NSC49083; .alpha.-Phytosterol; Sitosterol, .beta.; NSC 18173; NSC-18173; NSC-49083; Stigmasterol,23-dihydro-; Stigmasterol, 22,23-dihydro-; sitosterin; .beta.-Sitosterin; NSC 8096; SITOSTEROL, BETA-; Stigmast-5-en-3-ol, (3.beta.)-; (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; 24.alpha.-Ethylcholesterol; Stigmast-5-en-3-ol, (3b)-; Stigmast-5-en-3.beta.-ol; SR-05000002307; 24-alpha-Ethylcholesterol; Stigmast-5-en-3-beta-ol; UNII-S347WMO6M4; delta5-Stigmasten-3-beta-ol; Sitosterol beta; a-Phytosterol; b-Sitosterin; beta-Phytosterol; CCRIS 5529; ss--Sitosterol; .beta.Sitosterin; .beta.Sitosterol; beta -Sitosterol; (3-beta)-Stigmast-5-en-3-ol; CAS-83-46-5; NCGC00095716-01; (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol; (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; EINECS 201-480-6; (-)-b-Sitosterol; Harzol (TN); MFCD00003631; 24a-Ethylcholesterol; alpha.Dihydrofucosterol; D5-Stigmasten-3b-ol; Stigmast-5-en-3b-ol; AI3-26020; Prestwick0_000985; Prestwick1_000985; Prestwick2_000985; Prestwick3_000985; Delta5-Stigmasten-3b-ol; stigmast-5-ene-3beta-ol; DSSTox_CID_2481; beta-Sitosterol, >=70%; Beta-sitosterol [WHO-DD]; SITOSTEROL [MART.]; beta-Sitosterol (Synthetic); DSSTox_RID_76601; BIDD:PXR0121; DSSTox_GSID_22481; SCHEMBL16105; 22,23-dihydro-Stigmasterol; BSPBio_001049; BIDD:ER0636; SPBio_002950; BETA-SITOSTEROL [INCI]; BPBio1_001155; MEGxp0_001710; BETA SITOSTEROL [VANDF]; .BETA.-SITOSTEROL [MI]; DTXSID5022481; (24R)-Stigmast-5-en-3b-ol; ACon1_000287; BETA-SITOSTEROL [USP-RS]; CHEBI:176889; HMS1571E11; HMS2098E11; (24R)-Ethylcholest-5-en-3b-ol; 24-Ethylcholest-5-en-3.beta.-ol; NSC18173; ZINC4095717; beta-Sitosterol, analytical standard; Tox21_111514; BDBM50218197; beta-Sitosterol, synthetic, >=95%; LMST01040129; NSC821067; s2273; AKOS005267194; CCG-208334; DB14038; NSC-821067; beta-Sitosterol, from soybean, >=96%; SMP1_000274; NCGC00142598-02; NCGC00142598-03; (3.BETA.)-STIGMAST-5-EN-3-OL; 14-((1S,4R)-4-ethyl-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyl tetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-ol; AC-24183; NCI60_041777; AB00513984; S0040; .DELTA.(SUP 5)-STIGMASTEN-3.BETA.-OL; C01753; D08518; A840577; alpha-Dihydrofucosterol, 22,23-Dihydrostigmasterol; Q-200712; SR-05000002307-2; SR-05000002307-3; Q63409374; .BETA.-SITOSTEROL (CONSTITUENT OF PYGEUM) [DSC]; BETA-SITOSTEROL (CONSTITUENT OF SAW PALMETTO) [DSC]; beta-Sitosterol, analytical standard, from soybean, >=40%; beta-Sitosterol, primary pharmaceutical reference standard; 24.BETA.-ETHYL-.DELTA.(SUP 5)-CHOLESTEN-3.BETA.-OL; BETA-SITOSTEROL (CONSTITUENT OF STINGING NETTLE) [DSC]; Beta-sitosterol, European Pharmacopoeia (EP) Reference Standard; beta-Sitosterol, United States Pharmacopeia (USP) Reference Standard; beta-Sitosterol, certified reference material, 100 mug/mL in chloroform; (3S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol; 17-(5-ethyl-6-methyl-heptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; 76772-70-8
CAS 83-46-5
PubChem CID 222284
ChEMBL ID CHEMBL221542
*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: Stigmastanes and derivati
          • Direct Parent: Stigmastanes and derivati

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 414.7 ALogp: 9.3
HBD: 1 HBA: 1
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 20.2 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.416

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.679 MDCK Permeability: 0.00001070
Pgp-inhibitor: 0.972 Pgp-substrate: 0.092
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.889
30% Bioavailability (F30%): 0.054

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.136 Plasma Protein Binding (PPB): 93.38%
Volume Distribution (VD): 1.484 Fu: 1.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.095 CYP1A2-substrate: 0.526
CYP2C19-inhibitor: 0.143 CYP2C19-substrate: 0.923
CYP2C9-inhibitor: 0.208 CYP2C9-substrate: 0.131
CYP2D6-inhibitor: 0.142 CYP2D6-substrate: 0.344
CYP3A4-inhibitor: 0.538 CYP3A4-substrate: 0.731

ADMET: Excretion

Clearance (CL): 7.21 Half-life (T1/2): 0.049

ADMET: Toxicity

hERG Blockers: 0.875 Human Hepatotoxicity (H-HT): 0.131
Drug-inuced Liver Injury (DILI): 0.551 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.214
Skin Sensitization: 0.963 Carcinogencity: 0.12
Eye Corrosion: 0.943 Eye Irritation: 0.869
Respiratory Toxicity: 0.464
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.