1,2-di-O-palmitoyl-3-O-(6-sulfo-alpha-D-quinovopyranosyl)-glycerol - Compound Card

1,2-di-O-palmitoyl-3-O-(6-sulfo-alpha-D-quinovopyranosyl)-glycerol

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1,2-di-O-palmitoyl-3-O-(6-sulfo-alpha-D-quinovopyranosyl)-glycerol

Structure
Zoomed Structure
  • Family: Plantae - Caryophyllaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Glycolipid
Canonical Smiles CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[C@H]1OC(CS(=O)(=O)O)[C@H](C([C@@H]1O)O)O
InChI InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35?,38-,39?,40+,41+/m1/s1
InChIKey RVUUQPKXGDTQPG-HJXNHVODSA-N
Formula C41H78O12S
HBA 11
HBD 4
MW 795.13
Rotatable Bonds 36
TPSA 186.12
LogP 8.12
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 54
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 794.52
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Pteranthus dichotomus Caryophyllaceae Plantae 325512

Showing of synonyms

  • Allaoua Z, Benkhaled M, et al. (2016). Chemical composition, antioxidant and antibacterial properties of Pteranthus dichotomus from Algerian Sahara. Natural product research, 2016, 30(6), 700-4. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 795.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.11
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-0.72
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
640.82

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.47
Plasma Protein Binding
83.71
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
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
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
-0.12
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-15.82
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.91
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
7.32
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
-1167053.64
Rat (Acute)
2.46
Rat (Chronic Oral)
4.11
Fathead Minnow
1480.17
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
127481.1
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.07
Log(P)
8.89
Log S
-3.45
Log(Vapor Pressure)
-4158.34
Melting Point
130.77
pKa Acid
-7.32
pKa Basic
3.57
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7697

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