2''-O-alpha-L-rhamnopyranosylhyperin-6''-O-gallate
- Family: Plantae - Anacardiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2c(OC(=O)c3cc(O)c(c(c3)O)O)cc(c(c2C2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C34H34O21/c1-8-21(41)26(46)28(48)30(51-8)20-19(16(6-14(40)23(20)43)53-33(50)9-2-12(38)22(42)13(39)3-9)31-32(25(45)18-11(37)4-10(36)5-15(18)52-31)55-34-29(49)27(47)24(44)17(7-35)54-34/h2-6,8,17,21,24,26-30,34-44,46-49H,7H2,1H3/t8-,17-,21-,24+,26+,27+,28+,29-,30?,34+/m1/s1 |
| InChIKey | KCGNEJMISVWXCF-CWNJIBBWSA-N |
| Formula | C34H34O21 |
| HBA | 21 |
| HBD | 14 |
| MW | 778.63 |
| Rotatable Bonds | 7 |
| TPSA | 367.42 |
| LogP | -1.66 |
| Number Rings | 6 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.35 |
| Exact Mass | 778.16 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schinus molle | Anacardiaceae | Plantae | 43851 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)Oc2cccc(C3CCCCO3)c2-c(oc(c45)cccc5)c(c4=O)OC6CCCCO6
Level: 4
Mol. Weight: 778.63 g/mol
SMILES: c1ccccc1C(=O)Oc(cccc2)c2-c(oc(c34)cccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 778.63 g/mol
SMILES: c1ccccc1C(=O)Oc2cccc(C3CCCCO3)c2-c(cc4=O)oc(c45)cccc5
Level: 3
Mol. Weight: 778.63 g/mol
SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4c(cccc4)C5CCCCO5
Level: 3
Mol. Weight: 778.63 g/mol
SMILES: c1ccccc1C(=O)Oc(cccc2)c2-c(cc3=O)oc(c34)cccc4
Level: 2
Mol. Weight: 778.63 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 778.63 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3c(cccc3)C4CCCCO4
Level: 2
Mol. Weight: 778.63 g/mol
SMILES: c1ccccc1C(=O)Oc(ccc2)cc2C3CCCCO3
Level: 2
Mol. Weight: 778.63 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 778.63 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 778.63 g/mol
SMILES: c1ccccc1C(=O)Oc2ccccc2
Level: 1
Mol. Weight: 778.63 g/mol
SMILES: c1ccccc1C2CCCCO2
Level: 1
Mol. Weight: 778.63 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 778.63 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 778.63 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 778.63 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.49
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 8.210
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1989.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.480
- Plasma Protein Binding
- 32.85
- 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
- 10.440
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -43.960
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.140
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.020
- 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
- -3602053.890
- Rat (Acute)
- 2.190
- Rat (Chronic Oral)
- 4.720
- Fathead Minnow
- 4555.590
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 395882.120
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -2.630
- Log(P)
- -0.79
- Log S
- -5.25
- Log(Vapor Pressure)
- -13036.58
- Melting Point
- 165.98
- pKa Acid
- -66.67
- pKa Basic
- 11.58
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 4 | 0.8447 |
| Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 4 | 0.8447 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 4 | 0.8364 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 4 | 0.8364 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8345 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8345 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7437 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7437 |
| Hypoxanthine-guanine phosphoribosyltransferase | P00492 | HPRT_HUMAN | Homo sapiens | 4 | 0.7283 |
| Hypoxanthine-guanine phosphoribosyltransferase | P00492 | HPRT_HUMAN | Homo sapiens | 4 | 0.7283 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7239 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7239 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 4 | 0.7224 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 4 | 0.7224 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7011 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7011 |