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Monestoside
- Family: Plantae - Dipterocarpaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | CCCCCCCCCCCC(=O)OCC1OC(O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC[C@H]3C(CC[C@H](C(C)C)CC)C)C)C2)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C47H82O7/c1-8-10-11-12-13-14-15-16-17-18-41(48)52-30-40-42(49)43(50)44(51)45(54-40)53-35-25-27-46(6)34(29-35)21-22-36-38-24-23-37(47(38,7)28-26-39(36)46)32(5)19-20-33(9-2)31(3)4/h21,31-33,35-40,42-45,49-51H,8-20,22-30H2,1-7H3/t32?,33-,35+,36?,37+,38?,39?,40?,42?,43?,44?,45?,46+,47-/m1/s1 |
| InChIKey | NDCYNQNHRYPFEO-WTRFCSNCSA-N |
| Formula | C47H82O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 759.17 |
| Rotatable Bonds | 20 |
| TPSA | 105.45 |
| LogP | 10.32 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 758.61 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Monotes kerstingii | Dipterocarpaceae | Plantae | 2029430 |
Showing of synonyms
Monestoside
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 759.17 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 759.17 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 759.17 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
- 8.92
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1842.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.72
- Plasma Protein Binding
- 80.01
- 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
- 3.28
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -45.7
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.24
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.23
- 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
- -3348967.18
- Rat (Acute)
- 2.33
- Rat (Chronic Oral)
- 3.3
- Fathead Minnow
- 4234.9
- 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
- 374738.48
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 6.54
- Log(P)
- 12.67
- Log S
- -5.99
- Log(Vapor Pressure)
- -12246.39
- Melting Point
- 116.79
- pKa Acid
- -45.54
- pKa Basic
- 6.96
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7208 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7047 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7012 |