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Crotalionoside C
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Megastigmane Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C19H32O8/c1-10(25-16-15(23)14(22)13(21)12(9-20)26-16)5-6-19-17(2,3)7-11(27-19)8-18(19,4)24/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18-,19-/m1/s1 |
| InChIKey | PZTDXOPJDHEQOS-UWAGUHGBSA-N |
| Formula | C19H32O8 |
| HBA | 8 |
| HBD | 5 |
| MW | 388.46 |
| Rotatable Bonds | 5 |
| TPSA | 128.84 |
| LogP | -0.54 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 388.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Borago officinalis | Boraginaceae | Plantae | 13363 |
| 2 | Syzygium grande | Myrtaceae | Plantae | 1042139 |
Showing of synonyms
Crotalionoside C
- Samy M.N, Hamed A.N, et al. (2016). Officinalioside, a new lignan glucoside from Borago officinalis L. Natural product research, 2016, 30(8), 967-72. [View] [PubMed]
- Samy M.N, Sugimoto S, et al. (2014). One new flavonoid xyloside and one new natural triterpene rhamnoside from the leaves of Syzygium grande. Phytochemistry Letters, 2014, 10, 86-90. [View]
Pubchem:
101519296
Zinc:
ZINC000143697935
No compound-protein relationship available.
SMILES: C1CC(O2)CCC12C=CCOC3CCCCO3
Level: 1
Mol. Weight: 388.46 g/mol
SMILES: C12CCC(O2)CC1
Level: 0
Mol. Weight: 388.46 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 388.46 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.11
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.820
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.760
- Plasma Protein Binding
- 60.85
- 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
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.770
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.430
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.200
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.570
- 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
- -7.570
- Rat (Acute)
- 2.560
- Rat (Chronic Oral)
- 2.680
- Fathead Minnow
- 3.440
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 438.540
- Hydration Free Energy
- -13.220
- Log(D) at pH=7.4
- 0.860
- Log(P)
- -0.18
- Log S
- -1.88
- Log(Vapor Pressure)
- -12.53
- Melting Point
- 134.29
- pKa Acid
- 8.12
- pKa Basic
- 5.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7975 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7600 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7533 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7427 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7302 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7258 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7184 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7059 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7056 |