Ergosterol- 3-O-beta-D-galactopyranoside - Compound Card

Ergosterol- 3-O-beta-D-galactopyranoside

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Ergosterol- 3-O-beta-D-galactopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Phytosterol
Canonical Smiles OC[C@H]1OC(O[C@H]2CC[C@]3(C(=CC=C4[C@@H]3CC[C@]3([C@H]4CCC3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O
InChI InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25?,26-,27-,28+,29-,30-,31+,32?,33-,34+/m0/s1
InChIKey MKZPNGBJJJZJMI-WLLDKDGJSA-N
Formula C34H54O6
HBA 6
HBD 4
MW 558.8
Rotatable Bonds 7
TPSA 99.38
LogP 5.16
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.82
Exact Mass 558.39
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Senecio burtoni Asteraceae Plantae 18794

Showing of synonyms

  • Ndom JC (2023). Ultra-short pulses compression and supercontinuum generation in optical waveguides : cases of SMFs, SOI-waveguides and CS 2 -LCPCFs. PhD Thesis 2023, Faculty of Science, University of Yaounde I, Cameroon. [View]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2=CC=C4C3CCC(C4)OC5CCCCO5

Level: 1

Mol. Weight: 558.8 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2=CC=C4C3CCCC4

Level: 0

Mol. Weight: 558.8 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 558.8 g/mol

Antibacterial
Antifungal

Absorption

Caco-2 (logPapp)
-4.97
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.92
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
0.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.45
Plasma Protein Binding
105.19
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
1.3
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.65
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.22
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.87
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-4096.74
Rat (Acute)
3.65
Rat (Chronic Oral)
2.92
Fathead Minnow
12.95
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
398.81
Hydration Free Energy
-2.91
Log(D) at pH=7.4
5.18
Log(P)
6.37
Log S
-5.22
Log(Vapor Pressure)
-9.84
Melting Point
184.0
pKa Acid
8.2
pKa Basic
6.92
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7984
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7887
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7748
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7450
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7288

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