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Cellobiosylsterol
- Family: Plantae - Moraceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Sterol Glycoside
| Canonical Smiles | CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC1OC(CO)C(C(C1O)OC1CC(CO)C(C(C1O)O)O)O)C |
|---|---|
| InChI | InChI=1S/C42H72O10/c1-7-24(22(2)3)9-8-23(4)29-12-13-30-28-11-10-26-19-27(14-16-41(26,5)31(28)15-17-42(29,30)6)50-40-38(49)39(36(47)33(21-44)52-40)51-32-18-25(20-43)34(45)37(48)35(32)46/h10,22-25,27-40,43-49H,7-9,11-21H2,1-6H3/t23-,24-,25?,27+,28+,29-,30+,31+,32?,33?,34?,35?,36?,37?,38?,39?,40?,41+,42-/m1/s1 |
| InChIKey | HQPDKWMWVWTMFN-ORRWLYOISA-N |
| Formula | C42H72O10 |
| HBA | 10 |
| HBD | 7 |
| MW | 737.03 |
| Rotatable Bonds | 12 |
| TPSA | 169.3 |
| LogP | 4.34 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 736.51 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ficus mucuso | Moraceae | Plantae | 309328 |
Showing of synonyms
Cellobiosylsterol
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OCC5)CC5OC6CCCCC6
Level: 2
Mol. Weight: 737.03 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 737.03 g/mol
SMILES: C1CCCCC1OC2CCOCC2
Level: 1
Mol. Weight: 737.03 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 737.03 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 737.03 g/mol
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 737.03 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.01
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 0.05
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 769.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.14
- Plasma Protein Binding
- 84.6
- 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
- 1.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -17.62
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.48
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.5
- 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
- -1398231.29
- Rat (Acute)
- 3.31
- Rat (Chronic Oral)
- 3.94
- Fathead Minnow
- 1772.09
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 154795.81
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.3
- Log(P)
- 6.53
- Log S
- -3.86
- Log(Vapor Pressure)
- -4994.03
- Melting Point
- 175.06
- pKa Acid
- -4.03
- pKa Basic
- 8.7
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8873 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8551 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8462 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7710 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7305 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7112 |