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Kaempferol-3-O-beta-sophoroside-7-O-beta-2'''-feruloyl glucopyranoside
- Family: Plantae - Brassicaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O |
|---|---|
| InChI | InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25-,26-,29-,30-,31-,33+,34+,35+,36-,39-,40-,41+,42-,43+/m1/s1 |
| InChIKey | BERMBHHIFVPPBN-SGBRGZKTSA-N |
| Formula | C43H48O24 |
| HBA | 24 |
| HBD | 13 |
| MW | 948.83 |
| Rotatable Bonds | 14 |
| TPSA | 384.11 |
| LogP | -2.97 |
| Number Rings | 7 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 948.25 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Erucaria hispanica | Brassicaceae | Plantae | 308317 |
Showing of synonyms
Kaempferol-3-O-beta-sophoroside-7-O-beta-2'''-feruloyl glucopyranoside
- Marzouk M. (2016). Flavonoid constituents and cytotoxic activity of Erucaria hispanica (L.) Druce growing wild in Egypt. Arabian Journal of Chemistry, 2016, 9, S411-S415. [View]
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)Oc(cc3)cc(c34)oc(-c5ccccc5)c(c4=O)OC(OCCC6)C6OC7CCCCO7
Level: 5
Mol. Weight: 948.83 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)Oc(cc3)cc(c34)occ(c4=O)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 948.83 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)Oc(cc3)cc(c34)oc(-c5ccccc5)c(c4=O)OC6CCCCO6
Level: 4
Mol. Weight: 948.83 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 948.83 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)Oc(cc3)cc(c34)occ(c4=O)OC5CCCCO5
Level: 3
Mol. Weight: 948.83 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)Oc(cc3)cc(c34)oc(cc4=O)-c5ccccc5
Level: 3
Mol. Weight: 948.83 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 948.83 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 948.83 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 948.83 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)Oc(cc3)cc(c34)occc4=O
Level: 2
Mol. Weight: 948.83 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 948.83 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 948.83 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 948.83 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 948.83 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 948.83 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 948.83 g/mol
SMILES: C1OCCCC1OC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 948.83 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 948.83 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 948.83 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 948.83 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 948.83 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 948.83 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.43
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 7929.920
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1037208.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.640
- Plasma Protein Binding
- 50.1
- 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
- 4.320
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -24113.860
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.010
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.050
- 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
- -1882477848.740
- Rat (Acute)
- 2.510
- Rat (Chronic Oral)
- 6.710
- Fathead Minnow
- 2376235.730
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 211718409.480
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -104.170
- Log(P)
- -0.32
- Log S
- -5.75
- Log(Vapor Pressure)
- -6971689.82
- Melting Point
- 224.77
- pKa Acid
- -50731.63
- pKa Basic
- -391.43
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.9527 |
| rRNA N-glycosylase | D9J2T9 | D9J2T9_MOMBA | Momordica balsamina | 3 | 0.9468 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.9008 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8948 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8817 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8691 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.8657 |
| Thymidine phosphorylase | Q7CP66 | TYPH_SALTY | Salmonella typhimurium | 3 | 0.8638 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.8620 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 3 | 0.8521 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.8458 |
| Purine nucleoside phosphorylase | P00491 | PNPH_HUMAN | Homo sapiens | 3 | 0.8256 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.8195 |
| Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.8194 |
| Valacyclovir hydrolase | Q86WA6 | BPHL_HUMAN | Homo sapiens | 3 | 0.8159 |
| Hypoxanthine phosphoribosyltransferase | Q4DRC4 | Q4DRC4_TRYCC | Trypanosoma cruzi | 3 | 0.8101 |
| Mitogen-activated protein kinase 1 | P28482 | MK01_HUMAN | Homo sapiens | 3 | 0.8087 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.8011 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7859 |
| Protease Do-like 2, chloroplastic | O82261 | DEGP2_ARATH | Arabidopsis thaliana | 5 | 0.7844 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7780 |
| Tyrosine-protein kinase JAK2 | O60674 | JAK2_HUMAN | Homo sapiens | 3 | 0.7750 |
| NAD(P)H-hydrate epimerase | Q8K4Z3 | NNRE_MOUSE | Mus musculus | 3 | 0.7725 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7700 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7650 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7650 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7635 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 3 | 0.7633 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7627 |
| Phenylalanine-4-hydroxylase | P00439 | PH4H_HUMAN | Homo sapiens | 3 | 0.7555 |
| Dual specificity mitogen-activated protein kinase kinase 1 | Q02750 | MP2K1_HUMAN | Homo sapiens | 3 | 0.7551 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7540 |
| Tyrosine-protein kinase JAK1 | P23458 | JAK1_HUMAN | Homo sapiens | 4 | 0.7465 |
| Tyrosine-protein kinase JAK1 | P23458 | JAK1_HUMAN | Homo sapiens | 4 | 0.7448 |
| Histone-lysine N-methyltransferase EHMT1 | Q9H9B1 | EHMT1_HUMAN | Homo sapiens | 3 | 0.7397 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7357 |
| Mitogen-activated protein kinase kinase kinase 7 | O43318 | M3K7_HUMAN | Homo sapiens | 3 | 0.7346 |
| Mitogen-activated protein kinase 8 | P45983 | MK08_HUMAN | Homo sapiens | 3 | 0.7344 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7329 |
| Histone-lysine N-methyltransferase SETD7 | Q8WTS6 | SETD7_HUMAN | Homo sapiens | 3 | 0.7327 |
| Caffeic acid O-methyltransferase | Q9ZTU2 | Q9ZTU2_LOLPR | Lolium perenne | 4 | 0.7324 |
| Nickel-binding periplasmic protein | P33590 | NIKA_ECOLI | Escherichia coli | 2 | 0.7289 |
| Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4 | Q8GZB6 | SUVH4_ARATH | Arabidopsis thaliana | 3 | 0.7286 |
| Histone-lysine N-methyltransferase EHMT1 | Q9H9B1 | EHMT1_HUMAN | Homo sapiens | 3 | 0.7273 |
| Histone-lysine N-methyltransferase EHMT2 | Q96KQ7 | EHMT2_HUMAN | Homo sapiens | 3 | 0.7268 |
| Histone-lysine N-methyltransferase 2A | Q03164 | KMT2A_HUMAN | Homo sapiens | 3 | 0.7257 |
| Histone-lysine N-methyltransferase 2C | Q8NEZ4 | KMT2C_HUMAN | Homo sapiens | 3 | 0.7244 |
| Deoxycytidine kinase | P27707 | DCK_HUMAN | Homo sapiens | 3 | 0.7233 |
| Eukaryotic translation initiation factor 4E-1 | P29557 | IF4E1_WHEAT | Triticum aestivum | 4 | 0.7221 |
| Glucanase | B7X9Z2 | B7X9Z2_COPCI | Coprinopsis cinerea | 4 | 0.7155 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7135 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7132 |
| Histone-lysine N-methyltransferase EHMT1 | Q9H9B1 | EHMT1_HUMAN | Homo sapiens | 3 | 0.7129 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7108 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7097 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7054 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7050 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7042 |
| Anthranilate phosphoribosyltransferase | P00500 | TRPD_ACIAD | Acinetobacter baylyi | 2 | 0.7032 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.7022 |
| Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | Q8N5Z0 | AADAT_HUMAN | Homo sapiens | 2 | 0.7013 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 3 | 0.7012 |
| Histone-lysine N-methyltransferase 2A | Q03164 | KMT2A_HUMAN | Homo sapiens | 3 | 0.7002 |