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

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

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1-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](CO[C@H]1OC(CS(=O)(=O)O)[C@H](C([C@@H]1O)O)O)O
InChI InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32,33)/t19-,20?,22-,23?,24+,25+/m1/s1
InChIKey PVPLOFLVMFDWJG-YOPOGFHPSA-N
Formula C25H48O11S
HBA 10
HBD 5
MW 556.72
Rotatable Bonds 21
TPSA 180.05
LogP 2.08
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.96
Exact Mass 556.29
Number of Lipinski Rule Violations 1
# 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: 556.72 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.08
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.19
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.09

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.1
Plasma Protein Binding
80.77
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
1.75
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-1.49
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.63
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.08
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
-316.71
Rat (Acute)
2.01
Rat (Chronic Oral)
3.53
Fathead Minnow
3.63
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
518.36
Hydration Free Energy
-2.97
Log(D) at pH=7.4
2.19
Log(P)
1.48
Log S
-2.01
Log(Vapor Pressure)
-14.41
Melting Point
136.2
pKa Acid
4.25
pKa Basic
5.46
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9543
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7436
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7427
Shikimate kinase P9WPY3 AROK_MYCTU Mycobacterium tuberculosis 3 0.7331
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7172
Isoleucine--tRNA ligase P56690 SYI_THET8 Thermus thermophilus 3 0.7131

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