Tetracosanoic acid-beta-Dgalactopyranoside - Compound Card

Tetracosanoic acid-beta-Dgalactopyranoside

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Tetracosanoic acid-beta-Dgalactopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Sucrose
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C30H58O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)37-30-29(35)28(34)27(33)25(24-31)36-30/h25,27-31,33-35H,2-24H2,1H3/t25-,27+,28+,29-,30+/m1/s1
InChIKey DNURKIHGUWCFCL-JOFXVPDFSA-N
Formula C30H58O7
HBA 7
HBD 4
MW 530.79
Rotatable Bonds 24
TPSA 116.45
LogP 5.93
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 530.42
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Erythrina addisoniae Leguminosae/Fabaceae Plantae 2590682

Showing of synonyms

  • Talla E, Yankep E, et al. (2014). Chemical constituents from root barks of Erythrina mildbraedii and stem barks of Erythrina addisoniae. Bull. Chem. Soc. Ethiop. 2014, 28(1), 155-159. [View]
Pubchem: 162955048

No compound-protein relationship available.

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 530.79 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.41
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.67
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.15

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.86
Plasma Protein Binding
86.78
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
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
-0.83
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-1.13
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.27
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
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-547.55
Rat (Acute)
1.84
Rat (Chronic Oral)
3.7
Fathead Minnow
3.89
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
519.07
Hydration Free Energy
-3.05
Log(D) at pH=7.4
3.8
Log(P)
9.24
Log S
-5.92
Log(Vapor Pressure)
-12.4
Melting Point
107.02
pKa Acid
7.45
pKa Basic
5.05
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 0.8103
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7501
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.7309
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7254
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7208
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7116
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7097

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