Isorhamnetin-3-O-{[beta-D-xylopyranosyl(1→3)-alpha-L-rhamnopyranosyl(1→6)]-[beta-D-apiofuranosyl(1→2)]}-beta-D-galactopyranoside
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)O |
|---|---|
| InChI | InChI=1S/C38H48O24/c1-12-22(44)30(60-34-27(49)23(45)17(43)8-54-34)28(50)35(57-12)55-9-20-24(46)26(48)32(62-37-33(51)38(52,10-39)11-56-37)36(59-20)61-31-25(47)21-16(42)6-14(40)7-19(21)58-29(31)13-3-4-15(41)18(5-13)53-2/h3-7,12,17,20,22-24,26-28,30,32-37,39-46,48-52H,8-11H2,1-2H3/t12-,17+,20+,22-,23-,24-,26-,27+,28+,30+,32+,33-,34+,35+,36?,37-,38+/m0/s1 |
| InChIKey | GUPBGGREMAYEOM-XWFRXGFUSA-N |
| Formula | C38H48O24 |
| HBA | 24 |
| HBD | 13 |
| MW | 888.78 |
| Rotatable Bonds | 12 |
| TPSA | 376.27 |
| LogP | -4.46 |
| Number Rings | 7 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 62 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.61 |
| Exact Mass | 888.25 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Astragalus caprinus | Leguminosae/Fabaceae | Plantae | 1042474 |
Showing of synonyms
- Semmar N, Jay M, et al. (2005). Chemotaxonomic analysis of Astragalus caprinus (Fabaceae) basedon the flavonic patterns. Biochemical Systematics and Ecology, 2005, 33(2), 187-200. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCC(OC4CCCO4)C(O3)Oc(c5=O)c(-c6ccccc6)oc(c57)cccc7
Level: 5
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCC(OC4CCCO4)C(O3)Oc(c5=O)coc(c56)cccc6
Level: 4
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCCC(O3)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6
Level: 4
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1OCC2CCC(OC3CCCO3)C(O2)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6
Level: 4
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCCC(O3)Oc(c4=O)coc(c45)cccc5
Level: 3
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1OCC2CCC(OC3CCCO3)C(O2)Oc(c4=O)coc(c45)cccc5
Level: 3
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5
Level: 3
Mol. Weight: 888.78 g/mol
SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5
Level: 3
Mol. Weight: 888.78 g/mol
SMILES: O1CCCC1OC(CO2)CCC2COC(OCC3)CC3OC4CCCCO4
Level: 3
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4
Level: 2
Mol. Weight: 888.78 g/mol
SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)coc(c34)cccc4
Level: 2
Mol. Weight: 888.78 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1COC(OCC2)CC2OC3CCCCO3
Level: 2
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCO3
Level: 2
Mol. Weight: 888.78 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 888.78 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 888.78 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 888.78 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 888.78 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 888.78 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 888.78 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 888.78 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 888.78 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 888.78 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.59
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 685.880
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 90512.37
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.680
- Plasma Protein Binding
- 41.62
- 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
- 7.840
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -2096.000
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.550
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.380
- 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
- -164270450.490
- Rat (Acute)
- 2.500
- Rat (Chronic Oral)
- 5.260
- Fathead Minnow
- 207364.230
- 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
- 18468625.460
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -2.260
- Log(P)
- -2.17
- Log S
- -4.71
- Log(Vapor Pressure)
- -608075.11
- Melting Point
- 235.52
- pKa Acid
- -4370.48
- pKa Basic
- -5.18
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8963 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.8576 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8226 |
| tyrosine--tRNA ligase | Q4QFJ7 | Q4QFJ7_LEIMA | Leishmania major | 4 | 0.8183 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7877 |
| Bromodomain-containing protein 2 | P25440 | BRD2_HUMAN | Homo sapiens | 3 | 0.7834 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7718 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 4 | 0.7277 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7149 |
| Adenosine kinase | Q9TVW2 | ADK_TOXGO | Toxoplasma gondii | 4 | 0.7059 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7033 |