Kaempferol-3-O-(4-beta-D-apiofuranosyl)-alpha-L-rhamnopyranoside-7-O-alpha-L-rhamnopyranoside
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonoid Glycoside
| Canonical Smiles | Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)OC1OC[C@H]([C@@H]([C@H]1O)O)O)O |
|---|---|
| InChI | InChI=1S/C32H38O18/c1-10-19(36)22(39)25(42)31(45-10)47-14-7-15(34)18-17(8-14)48-28(12-3-5-13(33)6-4-12)29(21(18)38)50-32-26(43)23(40)27(11(2)46-32)49-30-24(41)20(37)16(35)9-44-30/h3-8,10-11,16,19-20,22-27,30-37,39-43H,9H2,1-2H3/t10-,11-,16+,19-,20-,22+,23+,24+,25+,26-,27-,30?,31+,32-/m0/s1 |
| InChIKey | JEQOCZRMZWZMMR-URNFCFKPSA-N |
| Formula | C32H38O18 |
| HBA | 18 |
| HBD | 10 |
| MW | 710.64 |
| Rotatable Bonds | 7 |
| TPSA | 287.89 |
| LogP | -2.25 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 50 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.53 |
| Exact Mass | 710.21 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Chenopodium murale | Chenopodiaceae | Plantae | 46091 |
| 2 | Chenopodium murale | Chenopodiaceae | Plantae | 46091 |
| 3 | Chenopodium album | Chenopodiaceae | Plantae | 3559 |
Showing of synonyms
- Ibrahim LF, Kawashty SA, et al. (2007). A comparative study of the flavonoids and some biological activities of two Chenopodium species. Chemistry of Natural Compounds,2007,43(1),24-28. [View]
- Gohar AA, Maatooq GT, et al. (2000). Two flavonoid glycosides from Chenopodium murale. Phytochemistry,2000,53(2),299-303. [View] [PubMed]
No compound-protein relationship available.
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC(OC5)CCC5OC6CCCCO6
Level: 4
Mol. Weight: 710.64 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC(OC4)CCC4OC5CCCCO5
Level: 3
Mol. Weight: 710.64 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OC4)CCC4OC5CCCCO5
Level: 3
Mol. Weight: 710.64 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 710.64 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC(OC3)CCC3OC4CCCCO4
Level: 2
Mol. Weight: 710.64 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 710.64 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 710.64 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 710.64 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 710.64 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 710.64 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 710.64 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 710.64 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 710.64 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 710.64 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 710.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.6
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -3.840
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 255.45
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.830
- Plasma Protein Binding
- 70.52
- 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
- 6.650
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.590
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.940
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.900
- 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
- -461541.030
- Rat (Acute)
- 2.370
- Rat (Chronic Oral)
- 4.660
- Fathead Minnow
- 595.810
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 44266.090
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -0.590
- Log(P)
- -0.48
- Log S
- -4.68
- Log(Vapor Pressure)
- -1486.4
- Melting Point
- 241.87
- pKa Acid
- 1.02
- pKa Basic
- 4.69
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.8340 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.8340 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7899 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7899 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7570 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7570 |
| Methionine aminopeptidase 2 | P50579 | MAP2_HUMAN | Homo sapiens | 3 | 0.7553 |
| Methionine aminopeptidase 2 | P50579 | MAP2_HUMAN | Homo sapiens | 3 | 0.7553 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7400 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7400 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7266 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7266 |
| DNA polymerase theta | O75417 | DPOLQ_HUMAN | Homo sapiens | 4 | 0.7258 |
| DNA polymerase theta | O75417 | DPOLQ_HUMAN | Homo sapiens | 4 | 0.7258 |
| Ras-related protein Ral-B | P11234 | RALB_HUMAN | Homo sapiens | 3 | 0.7199 |
| Ras-related protein Ral-B | P11234 | RALB_HUMAN | Homo sapiens | 3 | 0.7199 |
| Tetracycline repressor protein class B from transposon Tn10 | P04483 | TETR2_ECOLX | Escherichia coli | 3 | 0.7181 |
| Tetracycline repressor protein class B from transposon Tn10 | P04483 | TETR2_ECOLX | Escherichia coli | 3 | 0.7181 |
| Methylmalonyl-CoA decarboxylase | P52045 | SCPB_ECOLI | Escherichia coli | 3 | 0.7154 |
| Methylmalonyl-CoA decarboxylase | P52045 | SCPB_ECOLI | Escherichia coli | 3 | 0.7154 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7136 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7136 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7075 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7075 |