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2,3-hexahydroxydiphenoxyl-(alpha/beta)-glucose
- Family: Plantae - Rosaceae
- Kingdom: Plantae
-
Class: Phenolic
- Subclass: Phenolic Glycoside
| Canonical Smiles | OC[C@H]1OC(O)(OO)[C@]([C@@]([C@@]1(OOc1ccccc1)Oc1ccccc1)(O)OO)(O)OO |
|---|---|
| InChI | InChI=1S/C18H20O14/c19-11-14-15(26-12-7-3-1-4-8-12,32-28-13-9-5-2-6-10-13)16(20,29-23)17(21,30-24)18(22,27-14)31-25/h1-10,14,19-25H,11H2/t14-,15-,16+,17-,18?/m1/s1 |
| InChIKey | GMVKZIGIYSHLJD-IHAUNJBESA-N |
| Formula | C18H20O14 |
| HBA | 14 |
| HBD | 7 |
| MW | 460.34 |
| Rotatable Bonds | 9 |
| TPSA | 206.22 |
| LogP | -0.34 |
| Number Rings | 3 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.33 |
| Exact Mass | 460.09 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sanguisorba minor | Rosaceae | Plantae | 137456 |
Showing of synonyms
2,3-hexahydroxydiphenoxyl-(alpha/beta)-glucose
No compound-protein relationship available.
SMILES: c1ccccc1OC2(CCCOC2)OOc3ccccc3
Level: 2
Mol. Weight: 460.34 g/mol
SMILES: c1ccccc1OOC2CCCOC2
Level: 1
Mol. Weight: 460.34 g/mol
SMILES: c1ccccc1OC2CCCOC2
Level: 1
Mol. Weight: 460.34 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 460.34 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 460.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.97
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.42
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 66.07
- 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
- 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
- 2.7
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.76
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.69
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.84
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- 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
- -71.04
- Rat (Acute)
- 2.19
- Rat (Chronic Oral)
- 4.55
- Fathead Minnow
- 4.96
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 400.98
- Hydration Free Energy
- -6.61
- Log(D) at pH=7.4
- -1.65
- Log(P)
- 0.82
- Log S
- -2.98
- Log(Vapor Pressure)
- -13.5
- Melting Point
- 203.37
- pKa Acid
- 2.57
- pKa Basic
- 0.79
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.9182 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.9182 |
| Streptogramin A acetyltransferase | P50870 | VATD_ENTFC | Enterococcus faecium | 3 | 0.9074 |
| Streptogramin A acetyltransferase | P50870 | VATD_ENTFC | Enterococcus faecium | 3 | 0.9074 |
| Glycogen synthase | Q9V2J8 | Q9V2J8_PYRAB | Pyrococcus abyssi | 3 | 0.8790 |
| Glycogen synthase | Q9V2J8 | Q9V2J8_PYRAB | Pyrococcus abyssi | 3 | 0.8790 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8729 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8729 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.8591 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.8591 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8302 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8302 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.8105 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.8105 |
| Glycogen synthase | Q9V2J8 | Q9V2J8_PYRAB | Pyrococcus abyssi | 3 | 0.8027 |
| Glycogen synthase | Q9V2J8 | Q9V2J8_PYRAB | Pyrococcus abyssi | 3 | 0.8027 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7780 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7780 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7775 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7775 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.7709 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.7709 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7692 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7692 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.7683 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.7683 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7550 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7550 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7506 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7506 |
| GTPase KRas | P01116 | RASK_HUMAN | Homo sapiens | 2 | 0.7483 |
| GTPase KRas | P01116 | RASK_HUMAN | Homo sapiens | 2 | 0.7483 |
| Carbonyl reductase [NADPH] 1 | P16152 | CBR1_HUMAN | Homo sapiens | 2 | 0.7399 |
| Carbonyl reductase [NADPH] 1 | P16152 | CBR1_HUMAN | Homo sapiens | 2 | 0.7399 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7388 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7388 |
| Carbonic anhydrase 12 | O43570 | CAH12_HUMAN | Homo sapiens | 2 | 0.7374 |
| Carbonic anhydrase 12 | O43570 | CAH12_HUMAN | Homo sapiens | 2 | 0.7374 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7334 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7334 |
| Orf1a polyprotein | Q692E5 | Q692E5_CVHSA | SARS coronavirus TJF | 2 | 0.7314 |
| Orf1a polyprotein | Q692E5 | Q692E5_CVHSA | SARS coronavirus TJF | 2 | 0.7314 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 3 | 0.7294 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 3 | 0.7294 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7219 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7219 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7171 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7171 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7167 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7167 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 4 | 0.7166 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 4 | 0.7166 |
| Metallo-beta-lactamase type 2 | P52699 | BLAB_SERMA | Serratia marcescens | 3 | 0.7165 |
| Metallo-beta-lactamase type 2 | P52699 | BLAB_SERMA | Serratia marcescens | 3 | 0.7165 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7141 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7141 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 2 | 0.7139 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 2 | 0.7139 |
| Glutathione S-transferase P | P09211 | GSTP1_HUMAN | Homo sapiens | 2 | 0.7138 |
| Glutathione S-transferase P | P09211 | GSTP1_HUMAN | Homo sapiens | 2 | 0.7138 |
| F420H(2)-dependent reductase Rv1155 | O06553 | F420R_MYCTU | Mycobacterium tuberculosis | 3 | 0.7127 |
| F420H(2)-dependent reductase Rv1155 | O06553 | F420R_MYCTU | Mycobacterium tuberculosis | 3 | 0.7127 |
| HTH-type transcriptional regulator QacR | P0A0N4 | QACR_STAAU | Staphylococcus aureus | 3 | 0.7111 |
| HTH-type transcriptional regulator QacR | P0A0N4 | QACR_STAAU | Staphylococcus aureus | 3 | 0.7111 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 2 | 0.7054 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 2 | 0.7054 |
| Phospholipase A2, membrane associated | P14555 | PA2GA_HUMAN | Homo sapiens | 2 | 0.7025 |
| Phospholipase A2, membrane associated | P14555 | PA2GA_HUMAN | Homo sapiens | 2 | 0.7025 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7024 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7024 |
| Pyruvate kinase PKM | P14618 | KPYM_HUMAN | Homo sapiens | 3 | 0.7013 |
| Pyruvate kinase PKM | P14618 | KPYM_HUMAN | Homo sapiens | 3 | 0.7013 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7005 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7005 |