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Cellobiosylsterol
- Family: Plantae - Melastomaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Sterol Glucopyranoside
| Canonical Smiles | CC[C@@H](C(C)C)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C |
|---|---|
| InChI | InChI=1S/C41H70O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)49-39-36(48)37(33(45)31(20-43)51-39)52-38-35(47)34(46)32(44)30(19-42)50-38/h10,21-23,25-39,42-48H,7-9,11-20H2,1-6H3/t22-,23-,25+,26+,27?,28+,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,39-,40+,41-/m1/s1 |
| InChIKey | MLNBBWSVYMKZFG-ULMWMOAXSA-N |
| Formula | C41H70O11 |
| HBA | 11 |
| HBD | 7 |
| MW | 739.0 |
| Rotatable Bonds | 12 |
| TPSA | 178.53 |
| LogP | 3.67 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 738.49 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dissotis thollonii | Melastomaceae | Plantae | 2015423 |
Showing of synonyms
Cellobiosylsterol
- Ndjateu F, Tsafack R, et al. (2014). Antimicrobial, antioxidant, anti-inflammatory activities and phytoconstituents of extracts from the roots of Dissotis thollonii Cogn. (Melastomataceae). South African Journal of Botany, 2014, 93, 19-26. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OCC5)CC5OC6CCCCO6
Level: 2
Mol. Weight: 739.0 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 739.0 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 739.0 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 739.0 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 739.0 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.17
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 0.01
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 770.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.14
- Plasma Protein Binding
- 102.9
- 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
- Non-Inhibitor
Excretion
- Clearance
- 0.64
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -17.36
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.53
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.8
- 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
- -1398237.03
- Rat (Acute)
- 3.09
- Rat (Chronic Oral)
- 4.04
- Fathead Minnow
- 1771.44
- 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
- 154529.99
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.26
- Log(P)
- 6.3
- Log S
- -3.66
- Log(Vapor Pressure)
- -4974.95
- Melting Point
- 185.25
- pKa Acid
- -4.87
- pKa Basic
- 7.38
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8279 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7473 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7094 |