Tricalycoside - Compound Card

Tricalycoside

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Tricalycoside

Structure
Zoomed Structure
  • Family: Plantae - Rubiaceae
  • Kingdom: Plantae
  • Class: Lipid
    • Subclass: Cerebroside
Canonical Smiles CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H]([C@H](CCCC/C=C/CCCC/C=C/CCCCCCCC)O)O)O)COC1OC(CO)C(C(C1O)O)O)O
InChI InChI=1S/C49H93NO11/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-40(52)44(55)43(54)39(38-60-49-47(58)46(57)45(56)42(37-51)61-49)50-48(59)41(53)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h17,19,25,27,39-47,49,51-58H,3-16,18,20-24,26,28-38H2,1-2H3,(H,50,59)/b19-17+,27-25+/t39-,40-,41+,42?,43-,44+,45?,46?,47?,49?/m0/s1
InChIKey HUOBIVQQTNRQIM-QYWVGZJZSA-N
Formula C49H93NO11
HBA 11
HBD 9
MW 872.28
Rotatable Bonds 41
TPSA 209.4
LogP 7.59
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 61
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 871.67
Number of Lipinski Rule Violations 4
# Species Family Kingdom NCBI Taxonomy ID
1 Tricalysia coriacea Rubiaceae Plantae 529855

Showing of synonyms

  • Awouafack MD, Tane P, et al. (2018). Tricalycoside, a New Cerebroside from Tricalysia coriacea (Rubiaceae). Chem Biodivers, 2018, 15(1). [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 872.28 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.85
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
176.94
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
23911.76

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.13
Plasma Protein Binding
68.0
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
-0.63
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-551.84
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.19
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.94
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
-43401217.9
Rat (Acute)
2.58
Rat (Chronic Oral)
4.43
Fathead Minnow
54794.36
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
4878199.52
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.93
Log(P)
12.07
Log S
-5.22
Log(Vapor Pressure)
-160503.15
Melting Point
45.94
pKa Acid
-1097.89
pKa Basic
9.8

No predicted protein targets found for this compound.

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