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Sitosteryl-6’-O-undecanoate-beta-D-glucoside
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Sterol Glycoside
| Canonical Smiles | CCCCCCCCCCC(=O)OCC1OC(O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C46H80O7/c1-8-10-11-12-13-14-15-16-17-40(47)51-29-39-41(48)42(49)43(50)44(53-39)52-34-24-26-45(6)33(28-34)20-21-35-37-23-22-36(46(37,7)27-25-38(35)45)31(5)18-19-32(9-2)30(3)4/h20,30-32,34-39,41-44,48-50H,8-19,21-29H2,1-7H3/t31-,32-,34+,35?,36-,37?,38?,39?,41?,42?,43?,44?,45+,46-/m1/s1 |
| InChIKey | WTQYFNMRMAIJSK-FBEUOQHQSA-N |
| Formula | C46H80O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 745.14 |
| Rotatable Bonds | 19 |
| TPSA | 105.45 |
| LogP | 9.93 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 744.59 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia gilgiana | Meliaceae | Plantae | 2709000 |
Showing of synonyms
Sitosteryl-6’-O-undecanoate-beta-D-glucoside
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 745.14 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 745.14 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 745.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 3.5
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1133.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.68
- Plasma Protein Binding
- 86.46
- 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
- Inhibitor
Excretion
- Clearance
- 3.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -27.82
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.23
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.81
- 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
- -2061324.02
- Rat (Acute)
- 2.32
- Rat (Chronic Oral)
- 3.27
- Fathead Minnow
- 2609.39
- 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
- 229907.07
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 6.36
- Log(P)
- 12.17
- Log S
- -5.92
- Log(Vapor Pressure)
- -7481.69
- Melting Point
- 121.05
- pKa Acid
- -18.09
- pKa Basic
- 6.91