Myricetin 3-O-(6′′-p-coumaroyl) glucopyranoside
- Family: Plantae - Cistaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavanol Glycoside
| Canonical Smiles | O=C(OCC1O[C@@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O)O)C([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O O=C(OCC1O[C@@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O)O)C([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O |
|---|---|
| InChI | InChI=1S/C30H26O15/c31-14-4-1-12(2-5-14)3-6-21(35)42-11-20-24(37)26(39)28(41)30(45-20)44-19-8-13(7-17(34)23(19)36)29-27(40)25(38)22-16(33)9-15(32)10-18(22)43-29/h1-10,20,24,26,28,30-34,36-37,39-41H,11H2/b6-3+/t20?,24-,26+,28?,30-/m1/s1 |
| InChIKey | PHEXVBOYEBOWGX-DSJWELQJSA-N |
| Formula | C30H26O15 |
| HBA | 15 |
| HBD | 9 |
| MW | 626.52 |
| Rotatable Bonds | 7 |
| TPSA | 257.04 |
| LogP | 1.14 |
| Number Rings | 5 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.2 |
| Exact Mass | 626.13 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Halimium halimifolium | Cistaceae | Plantae | 632747 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(ccc3)cc3-c(cc4=O)oc(c45)cccc5
Level: 3
Mol. Weight: 626.52 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc3ccccc3
Level: 2
Mol. Weight: 626.52 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)OC4CCCCO4
Level: 2
Mol. Weight: 626.52 g/mol
SMILES: O1CCCCC1COC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 626.52 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 626.52 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 626.52 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 626.52 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 626.52 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 626.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.82
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.32
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 22.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.88
- Plasma Protein Binding
- 65.02
- 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
- 12.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.01
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.26
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.19
- Micronucleos
- Toxic
- 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
- -37524.57
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 4.31
- Fathead Minnow
- 68.5
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 242.89
- Hydration Free Energy
- -2.97
- Log(D) at pH=7.4
- 0.1
- Log(P)
- 1.39
- Log S
- -4.95
- Log(Vapor Pressure)
- -23.4
- Melting Point
- 253.46
- pKa Acid
- 3.61
- pKa Basic
- 7.33
No predicted protein targets found for this compound.