3β,5α-ergostan-3-ol;

General Information

Mainterm3β,5α-ergostan-3-ol;
CAS Reg.No.(or other ID)474-60-2
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID119394
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChIInChI=1S/C28H50O/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/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChI KeyARYTXMNEANMLMU-ATEDBJNTSA-N
Canonical SMILESCC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Molecular FormulaC28H50O
Wikipediacampestanol

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight402.707
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Complexity569.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 I A A A A A A A A A A A A A A A A A A A A Y A A A A A w Y M A A A A A A A G D A A A A A G g A A C A A A D x S g g A I C A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A E A I A A A A A Q A A E A A A A A A G A w P A P g A A A A A A A A A D A A A Y A A C A A A Q A A C A A A A A = =
Topological Polar Surface Area20.2
Monoisotopic Mass402.386
Exact Mass402.386
XLogP3None
XLogP3-AA9.6
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count29
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9876
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.8215
P-glycoprotein SubstrateSubstrate0.6029
P-glycoprotein InhibitorNon-inhibitor0.5251
Inhibitor0.5425
Renal Organic Cation TransporterNon-inhibitor0.7926
Distribution
Subcellular localizationMitochondria0.4739
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7510
CYP450 2D6 SubstrateNon-substrate0.8756
CYP450 3A4 SubstrateSubstrate0.7423
CYP450 1A2 InhibitorNon-inhibitor0.7578
CYP450 2C9 InhibitorNon-inhibitor0.7690
CYP450 2D6 InhibitorNon-inhibitor0.9708
CYP450 2C19 InhibitorNon-inhibitor0.8526
CYP450 3A4 InhibitorNon-inhibitor0.9020
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8376
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8855
Non-inhibitor0.6000
AMES ToxicityNon AMES toxic0.8368
CarcinogensNon-carcinogens0.8914
Fish ToxicityHigh FHMT0.9872
Tetrahymena Pyriformis ToxicityHigh TPT0.9897
Honey Bee ToxicityHigh HBT0.8091
BiodegradationNot ready biodegradable0.9959
Acute Oral ToxicityIII0.8331
Carcinogenicity (Three-class)Non-required0.6887

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.5478LogS
Caco-2 Permeability1.4377LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.3821LD50, mol/kg
Fish Toxicity0.5342pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4253pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
SubclassErgostane steroids
Intermediate Tree NodesNot available
Direct ParentErgosterols and derivatives
Alternative Parents
Molecular FrameworkAliphatic homopolycyclic compounds
SubstituentsErgosterol-skeleton - 3-beta-hydroxysteroid - Hydroxysteroid - 3-hydroxysteroid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

From ClassyFire