Kaempferol 7-diglucoside-3-p-coumaryl-glucoside
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonoid Glycoside
| Canonical Smiles | c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC(=O)/C=C/c1ccc(cc1)O)c1ccc(cc1)O)O)OC1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO |
|---|---|
| InChI | InChI=1S/C42H46O23/c43-13-23-28(48)32(52)35(55)40(62-23)59-15-25-30(50)33(53)36(56)41(63-25)60-20-11-21(46)27-22(12-20)61-38(17-4-8-19(45)9-5-17)39(31(27)51)65-42-37(57)34(54)29(49)24(64-42)14-58-26(47)10-3-16-1-6-18(44)7-2-16/h1-12,23-25,28-30,32-37,40-46,48-50,52-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,36-,37-,40?,41?,42+/m1/s1 |
| InChIKey | LABZVXPOJCNJOB-NSANNRBBSA-N |
| Formula | C42H46O23 |
| HBA | 23 |
| HBD | 13 |
| MW | 918.81 |
| Rotatable Bonds | 13 |
| TPSA | 374.88 |
| LogP | -2.98 |
| Number Rings | 7 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.43 |
| Exact Mass | 918.24 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trigonella arabica | Leguminosae/Fabaceae | Plantae | 119380 |
Showing of synonyms
- Kawashty S.A, Abdalla M.F, et al. (1998). The chemosystematics of Egyptian Trigonella species. Kawashty1998TheCO, 1998, 26, 851-856. [View]
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC(O6)CCCC6COC7CCCCO7
Level: 5
Mol. Weight: 918.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC(O5)CCCC5COC6CCCCO6
Level: 4
Mol. Weight: 918.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 918.81 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)oc(-c5ccccc5)c(c4=O)OC6CCCCO6
Level: 4
Mol. Weight: 918.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 918.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5
Level: 3
Mol. Weight: 918.81 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)occ(c4=O)OC5CCCCO5
Level: 3
Mol. Weight: 918.81 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)oc(cc4=O)-c5ccccc5
Level: 3
Mol. Weight: 918.81 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 918.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4
Level: 2
Mol. Weight: 918.81 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)cc(c34)occc4=O
Level: 2
Mol. Weight: 918.81 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 918.81 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 918.81 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 918.81 g/mol
SMILES: O1CCCCC1COC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 918.81 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 918.81 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 918.81 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 918.81 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 918.81 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 918.81 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 918.81 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 918.81 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.62
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 3072.62
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 402423.55
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.71
- Plasma Protein Binding
- 53.9
- 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
- 4.41
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -9352.87
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.84
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -730375189.83
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 5.52
- Fathead Minnow
- 921951.59
- 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
- 82138817.33
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -30.66
- Log(P)
- -0.44
- Log S
- -4.98
- Log(Vapor Pressure)
- -2704715.77
- Melting Point
- 258.68
- pKa Acid
- -19636.02
- pKa Basic
- -135.61
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.9548 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.8979 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.8718 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 3 | 0.8575 |
| Nitric oxide synthase 1 | P29476 | NOS1_RAT | Rattus norvegicus | 3 | 0.8266 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.8122 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7986 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7696 |
| Periplasmic pH-dependent serine endoprotease DegQ | P39099 | DEGQ_ECOLI | Escherichia coli | 4 | 0.7539 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7510 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7322 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7320 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7244 |
| Ethylene receptor 1 | P49333 | ETR1_ARATH | Arabidopsis thaliana | 3 | 0.7098 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7057 |
| Fructose-1,6-bisphosphatase 1 | P09467 | F16P1_HUMAN | Homo sapiens | 2 | 0.7044 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7027 |
| Kynurenine--oxoglutarate transaminase 1 | Q16773 | KAT1_HUMAN | Homo sapiens | 2 | 0.7019 |
| Formate--tetrahydrofolate ligase | P21164 | FTHS_MOOTH | Moorella thermoacetica | 2 | 0.7007 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7006 |